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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:42:06 UTC

Update Date

2021-09-26 23:05:28 UTC

HMDB ID

HMDB0252717

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gilteritinib

Description

Gilteritinib, also known as asp 2215 or xospata, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on Gilteritinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Gilteritinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Gilteritinib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310201623262D          

 40 44  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
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 23 24  1  0  0  0  0
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 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
M  END

HMDB0252717
     RDKit          3D
Gilteritinib
 84 88  0  0  0  0  0  0  0  0999 V2000
   -7.9751   -2.0908    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3661   -1.7687    1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -1.9992    1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384   -3.0475    2.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -3.2611    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -4.4289    2.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062   -5.2669    3.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -4.7820    3.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -2.3926    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -2.5184    1.7427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -1.7179    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -1.1480   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -0.3410   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -0.1000   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    0.7166   -0.9518 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.9365   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    2.3494   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597    1.2242   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    0.6620   -0.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387   -0.2419   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771    0.4176   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8985    1.5660   -0.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7259    2.3773   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649    2.3772    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    1.6659    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    0.1639   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    0.3952   -2.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -0.6843    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -0.4383    1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.9749    2.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -1.4761    1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488   -1.3186    0.9618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0634   -1.0796    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665   -0.0034    0.1980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629    1.0364   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    2.0695   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    3.2468   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    2.8482   -2.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706    1.5197   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863    0.6154   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7450   -1.3543   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8310   -2.4722    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4056   -3.2329    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1499    3.2326   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    2.6928   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    1.6467   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608   -1.0488   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836   -0.7083    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991   -0.3390   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532    0.6213   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459    3.4344   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7531    1.9915   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7679    2.4583   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679    2.9020    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    3.2077   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    2.4111    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    1.1098    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241    0.1552   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -0.8615   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -0.5568   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    1.1683   -3.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -0.5095    3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0520   -0.7906    2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -1.9170    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7193    0.0531    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9256    0.8519   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689   -0.4350   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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 21 22  1  0
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 18 26  1  0
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 14 28  1  0
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 29 30  1  0
 28 31  2  0
  9 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
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 39 40  1  0
 33  3  1  0
 40 35  1  0
 31 11  1  0
 27 15  1  0
 25 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  7 46  1  0
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 10 48  1  0
 12 49  1  0
 13 50  1  0
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 20 56  1  0
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 27 70  1  0
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 31 74  1  0
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 36 77  1  0
 36 78  1  0
 37 79  1  0
 37 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  0
 40 84  1  0
M  END


  Mrv1652310201623262D          

 40 44  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252717

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(NC2CCOCC2)N=C(NC2=CC=C(N3CCC(CC3)N3CCN(C)CC3)C(OC)=C2)C(=N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)

> <INCHI_KEY>
GYQYAJJFPNQOOW-UHFFFAOYSA-N

> <FORMULA>
C29H44N8O3

> <MOLECULAR_WEIGHT>
552.724

> <EXACT_MASS>
552.353637309

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
62.9205878508428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-ethyl-3-({3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-[(oxan-4-yl)amino]pyrazine-2-carboxamide

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.793400956000003

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.886004825059935

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.212237369142478

> <JCHEM_PKA_STRONGEST_BASIC>
8.473379851691913

> <JCHEM_POLAR_SURFACE_AREA>
121.11

> <JCHEM_REFRACTIVITY>
159.84449999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-3-({3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-(oxan-4-ylamino)pyrazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252717
     RDKit          3D
Gilteritinib
 84 88  0  0  0  0  0  0  0  0999 V2000
   -7.9751   -2.0908    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3661   -1.7687    1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -1.9992    1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384   -3.0475    2.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -3.2611    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -4.4289    2.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062   -5.2669    3.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -4.7820    3.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -2.3926    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -2.5184    1.7427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -1.7179    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -1.1480   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -0.3410   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -0.1000   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    0.7166   -0.9518 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.9365   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    2.3494   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597    1.2242   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    0.6620   -0.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387   -0.2419   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771    0.4176   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8985    1.5660   -0.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7259    2.3773   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649    2.3772    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    1.6659    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    0.1639   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    0.3952   -2.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -0.6843    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -0.4383    1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.9749    2.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -1.4761    1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488   -1.3186    0.9618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0634   -1.0796    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665   -0.0034    0.1980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629    1.0364   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    2.0695   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    3.2468   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    2.8482   -2.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706    1.5197   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863    0.6154   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7450   -1.3543   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043   -2.1590   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4761   -3.0818    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8310   -2.4722    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6250   -0.7326    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273   -5.3867    4.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2924   -5.7437    2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -3.2329    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -1.3010   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    0.0951   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    2.7437   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    1.7946    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    3.2326   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    2.6928   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    1.6467   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608   -1.0488   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836   -0.7083    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991   -0.3390   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532    0.6213   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459    3.4344   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7531    1.9915   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7679    2.4583   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679    2.9020    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    3.2077   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    2.4111    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    1.1098    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241    0.1552   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -0.8615   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -0.5568   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    1.1683   -3.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -0.5095    3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -2.0796    2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -0.7906    2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -1.9170    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7193    0.0531    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950    1.6074    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5641    2.4319   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5161    1.6900   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    3.6760   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658    4.0250   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941    1.2734   -3.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    1.3289   -3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    0.8519   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689   -0.4350   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
  9 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 33  3  1  0
 40 35  1  0
 31 11  1  0
 27 15  1  0
 25 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  7 46  1  0
  7 47  1  0
 10 48  1  0
 12 49  1  0
 13 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
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 23 60  1  0
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 23 62  1  0
 24 63  1  0
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 27 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
 37 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  0
 40 84  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.336 -10.010   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      13.337 -12.320   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      16.004 -13.860   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30                                                            
CONECT   34    4   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0252717
HETATM    1  C1  UNL     1      -7.975  -2.091   0.146  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.366  -1.769   1.472  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.900  -1.999   1.523  1.00  0.00           C  
HETATM    4  N1  UNL     1      -5.438  -3.048   2.189  1.00  0.00           N  
HETATM    5  C4  UNL     1      -4.068  -3.261   2.258  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.619  -4.429   2.969  1.00  0.00           C  
HETATM    7  N2  UNL     1      -4.606  -5.267   3.591  1.00  0.00           N  
HETATM    8  O1  UNL     1      -2.456  -4.782   3.097  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.219  -2.393   1.642  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.815  -2.518   1.743  1.00  0.00           N  
HETATM   11  C7  UNL     1      -0.863  -1.718   1.061  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.152  -1.148  -0.139  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.236  -0.341  -0.821  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.004  -0.100  -0.283  1.00  0.00           C  
HETATM   15  N4  UNL     1       1.959   0.717  -0.952  1.00  0.00           N  
HETATM   16  C11 UNL     1       2.453   1.937  -0.343  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.694   2.349  -1.089  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.660   1.224  -1.294  1.00  0.00           C  
HETATM   19  N5  UNL     1       5.159   0.662  -0.081  1.00  0.00           N  
HETATM   20  C14 UNL     1       6.239  -0.242  -0.309  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.477   0.418  -0.851  1.00  0.00           C  
HETATM   22  N6  UNL     1       7.899   1.566  -0.110  1.00  0.00           N  
HETATM   23  C16 UNL     1       8.726   2.377  -0.986  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.865   2.377   0.420  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.630   1.666   0.854  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.013   0.164  -2.145  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.510   0.395  -2.267  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.300  -0.684   0.947  1.00  0.00           C  
HETATM   29  O2  UNL     1       2.546  -0.438   1.481  1.00  0.00           O  
HETATM   30  C22 UNL     1       2.968  -0.975   2.725  1.00  0.00           C  
HETATM   31  C23 UNL     1       0.380  -1.476   1.600  1.00  0.00           C  
HETATM   32  N7  UNL     1      -3.749  -1.319   0.962  1.00  0.00           N  
HETATM   33  C24 UNL     1      -5.063  -1.080   0.873  1.00  0.00           C  
HETATM   34  N8  UNL     1      -5.666  -0.003   0.198  1.00  0.00           N  
HETATM   35  C25 UNL     1      -4.963   1.036  -0.483  1.00  0.00           C  
HETATM   36  C26 UNL     1      -5.920   2.070  -1.060  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.100   3.247  -1.527  1.00  0.00           C  
HETATM   38  O3  UNL     1      -4.109   2.848  -2.390  1.00  0.00           O  
HETATM   39  C28 UNL     1      -4.171   1.520  -2.747  1.00  0.00           C  
HETATM   40  C29 UNL     1      -3.986   0.615  -1.520  1.00  0.00           C  
HETATM   41  H1  UNL     1      -8.745  -1.354  -0.187  1.00  0.00           H  
HETATM   42  H2  UNL     1      -7.204  -2.159  -0.677  1.00  0.00           H  
HETATM   43  H3  UNL     1      -8.476  -3.082   0.185  1.00  0.00           H  
HETATM   44  H4  UNL     1      -7.831  -2.472   2.227  1.00  0.00           H  
HETATM   45  H5  UNL     1      -7.625  -0.733   1.752  1.00  0.00           H  
HETATM   46  H6  UNL     1      -4.627  -5.387   4.610  1.00  0.00           H  
HETATM   47  H7  UNL     1      -5.292  -5.744   2.985  1.00  0.00           H  
HETATM   48  H8  UNL     1      -1.406  -3.233   2.366  1.00  0.00           H  
HETATM   49  H9  UNL     1      -2.085  -1.301  -0.637  1.00  0.00           H  
HETATM   50  H10 UNL     1      -0.504   0.095  -1.776  1.00  0.00           H  
HETATM   51  H11 UNL     1       1.706   2.744  -0.529  1.00  0.00           H  
HETATM   52  H12 UNL     1       2.617   1.795   0.737  1.00  0.00           H  
HETATM   53  H13 UNL     1       4.150   3.233  -0.597  1.00  0.00           H  
HETATM   54  H14 UNL     1       3.365   2.693  -2.106  1.00  0.00           H  
HETATM   55  H15 UNL     1       5.513   1.647  -1.871  1.00  0.00           H  
HETATM   56  H16 UNL     1       5.961  -1.049  -0.988  1.00  0.00           H  
HETATM   57  H17 UNL     1       6.484  -0.708   0.675  1.00  0.00           H  
HETATM   58  H18 UNL     1       8.299  -0.339  -0.784  1.00  0.00           H  
HETATM   59  H19 UNL     1       7.353   0.621  -1.939  1.00  0.00           H  
HETATM   60  H20 UNL     1       8.346   3.434  -1.058  1.00  0.00           H  
HETATM   61  H21 UNL     1       8.753   1.992  -2.030  1.00  0.00           H  
HETATM   62  H22 UNL     1       9.768   2.458  -0.629  1.00  0.00           H  
HETATM   63  H23 UNL     1       7.268   2.902   1.323  1.00  0.00           H  
HETATM   64  H24 UNL     1       6.602   3.208  -0.295  1.00  0.00           H  
HETATM   65  H25 UNL     1       4.881   2.411   1.131  1.00  0.00           H  
HETATM   66  H26 UNL     1       5.871   1.110   1.798  1.00  0.00           H  
HETATM   67  H27 UNL     1       4.424   0.155  -3.159  1.00  0.00           H  
HETATM   68  H28 UNL     1       4.111  -0.862  -1.725  1.00  0.00           H  
HETATM   69  H29 UNL     1       2.062  -0.557  -2.598  1.00  0.00           H  
HETATM   70  H30 UNL     1       2.308   1.168  -3.013  1.00  0.00           H  
HETATM   71  H31 UNL     1       2.363  -0.509   3.528  1.00  0.00           H  
HETATM   72  H32 UNL     1       2.806  -2.080   2.759  1.00  0.00           H  
HETATM   73  H33 UNL     1       4.052  -0.791   2.885  1.00  0.00           H  
HETATM   74  H34 UNL     1       0.659  -1.917   2.567  1.00  0.00           H  
HETATM   75  H35 UNL     1      -6.719   0.053   0.179  1.00  0.00           H  
HETATM   76  H36 UNL     1      -4.395   1.607   0.314  1.00  0.00           H  
HETATM   77  H37 UNL     1      -6.564   2.432  -0.227  1.00  0.00           H  
HETATM   78  H38 UNL     1      -6.516   1.690  -1.894  1.00  0.00           H  
HETATM   79  H39 UNL     1      -4.613   3.676  -0.607  1.00  0.00           H  
HETATM   80  H40 UNL     1      -5.766   4.025  -1.979  1.00  0.00           H  
HETATM   81  H41 UNL     1      -5.094   1.273  -3.276  1.00  0.00           H  
HETATM   82  H42 UNL     1      -3.305   1.329  -3.430  1.00  0.00           H  
HETATM   83  H43 UNL     1      -2.926   0.852  -1.190  1.00  0.00           H  
HETATM   84  H44 UNL     1      -4.069  -0.435  -1.848  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4    4   33
CONECT    4    5
CONECT    5    6    9    9
CONECT    6    7    8    8
CONECT    7   46   47
CONECT    9   10   32
CONECT   10   11   48
CONECT   11   12   12   31
CONECT   12   13   49
CONECT   13   14   14   50
CONECT   14   15   28
CONECT   15   16   27
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   19   26   55
CONECT   19   20   25
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   24
CONECT   23   60   61   62
CONECT   24   25   63   64
CONECT   25   65   66
CONECT   26   27   67   68
CONECT   27   69   70
CONECT   28   29   31   31
CONECT   29   30
CONECT   30   71   72   73
CONECT   31   74
CONECT   32   33   33
CONECT   33   34
CONECT   34   35   75
CONECT   35   36   40   76
CONECT   36   37   77   78
CONECT   37   38   79   80
CONECT   38   39
CONECT   39   40   81   82
CONECT   40   83   84
END

HMDB0252717
     RDKit          3D
Gilteritinib
 84 88  0  0  0  0  0  0  0  0999 V2000
   -7.9751   -2.0908    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3661   -1.7687    1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -1.9992    1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384   -3.0475    2.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -3.2611    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -4.4289    2.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062   -5.2669    3.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -4.7820    3.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -2.3926    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -2.5184    1.7427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -1.7179    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -1.1480   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -0.3410   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -0.1000   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    0.7166   -0.9518 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.9365   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    2.3494   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597    1.2242   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    0.6620   -0.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387   -0.2419   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771    0.4176   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8985    1.5660   -0.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7259    2.3773   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649    2.3772    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    1.6659    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    0.1639   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    0.3952   -2.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -0.6843    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -0.4383    1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.9749    2.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -1.4761    1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488   -1.3186    0.9618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0634   -1.0796    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665   -0.0034    0.1980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629    1.0364   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    2.0695   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    3.2468   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    2.8482   -2.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706    1.5197   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863    0.6154   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7450   -1.3543   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043   -2.1590   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4761   -3.0818    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8310   -2.4722    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6250   -0.7326    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273   -5.3867    4.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2924   -5.7437    2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -3.2329    2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -1.3010   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    0.0951   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    2.7437   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    1.7946    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    3.2326   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    2.6928   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    1.6467   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608   -1.0488   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836   -0.7083    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991   -0.3390   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532    0.6213   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459    3.4344   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7531    1.9915   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7679    2.4583   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679    2.9020    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    3.2077   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    2.4111    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    1.1098    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241    0.1552   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -0.8615   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -0.5568   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    1.1683   -3.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -0.5095    3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -2.0796    2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -0.7906    2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -1.9170    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7193    0.0531    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950    1.6074    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5641    2.4319   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5161    1.6900   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    3.6760   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658    4.0250   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941    1.2734   -3.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    1.3289   -3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    0.8519   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689   -0.4350   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
  9 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 33  3  1  0
 40 35  1  0
 31 11  1  0
 27 15  1  0
 25 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  7 46  1  0
  7 47  1  0
 10 48  1  0
 12 49  1  0
 13 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
 37 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  0
 40 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Ethyl-3-((3-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)-2-pyrazinecarboxamide	ChEBI
6-Ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}-5-[(oxan-4-yl)amino]pyrazine-2-carboxamide	ChEBI
ASP 2215	ChEBI
ASP-2215	ChEBI
ASP2215	ChEBI
Gilteritinibum	ChEBI
Xospata	ChEBI
ASP-2215asp2215	ChEMBL

Chemical Formula

C₂₉H₄₄N₈O₃

Average Molecular Weight

552.724

Monoisotopic Molecular Weight

552.353637309

IUPAC Name

6-ethyl-3-({3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-[(oxan-4-yl)amino]pyrazine-2-carboxamide

Traditional Name

6-ethyl-3-({3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-(oxan-4-ylamino)pyrazine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CCC1=C(NC2CCOCC2)N=C(NC2=CC=C(N3CCC(CC3)N3CCN(C)CC3)C(OC)=C2)C(=N1)C(N)=O

InChI Identifier

InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)

InChI Key

GYQYAJJFPNQOOW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.51	ALOGPS
logP	2.79	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.21	ChemAxon
pKa (Strongest Basic)	8.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.11 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	159.84 m³·mol⁻¹	ChemAxon
Polarizability	62.92 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	227.59	30932474
DeepCCS	[M-H]-	225.194	30932474
DeepCCS	[M-2H]-	258.306	30932474
DeepCCS	[M+Na]+	233.517	30932474
AllCCS	[M+H]+	230.9	32859911
AllCCS	[M+H-H2O]+	229.7	32859911
AllCCS	[M+NH4]+	231.9	32859911
AllCCS	[M+Na]+	232.2	32859911
AllCCS	[M-H]-	208.7	32859911
AllCCS	[M+Na-2H]-	211.2	32859911
AllCCS	[M+HCOO]-	214.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gilteritinib	CCC1=C(NC2CCOCC2)N=C(NC2=CC=C(N3CCC(CC3)N3CCN(C)CC3)C(OC)=C2)C(=N1)C(N)=O	3875.9	Standard polar	33892256
Gilteritinib	CCC1=C(NC2CCOCC2)N=C(NC2=CC=C(N3CCC(CC3)N3CCN(C)CC3)C(OC)=C2)C(=N1)C(N)=O	4516.4	Standard non polar	33892256
Gilteritinib	CCC1=C(NC2CCOCC2)N=C(NC2=CC=C(N3CCC(CC3)N3CCN(C)CC3)C(OC)=C2)C(=N1)C(N)=O	4955.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gilteritinib,1TMS,isomer #1	CCC1=NC(C(=O)N[Si](C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1	4798.7	Semi standard non polar	33892256
Gilteritinib,1TMS,isomer #1	CCC1=NC(C(=O)N[Si](C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1	4429.5	Standard non polar	33892256
Gilteritinib,1TMS,isomer #1	CCC1=NC(C(=O)N[Si](C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1	7265.9	Standard polar	33892256
Gilteritinib,1TMS,isomer #2	CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C	4706.4	Semi standard non polar	33892256
Gilteritinib,1TMS,isomer #2	CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C	4262.2	Standard non polar	33892256
Gilteritinib,1TMS,isomer #2	CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C	7354.8	Standard polar	33892256
Gilteritinib,1TMS,isomer #3	CCC1=NC(C(N)=O)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1NC1CCOCC1	4695.8	Semi standard non polar	33892256
Gilteritinib,1TMS,isomer #3	CCC1=NC(C(N)=O)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1NC1CCOCC1	4214.6	Standard non polar	33892256
Gilteritinib,1TMS,isomer #3	CCC1=NC(C(N)=O)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1NC1CCOCC1	7232.8	Standard polar	33892256
Gilteritinib,2TMS,isomer #1	CCC1=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1	4771.4	Semi standard non polar	33892256
Gilteritinib,2TMS,isomer #1	CCC1=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1	4543.6	Standard non polar	33892256
Gilteritinib,2TMS,isomer #1	CCC1=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1	6970.6	Standard polar	33892256
Gilteritinib,2TMS,isomer #2	CCC1=NC(C(=O)N[Si](C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1NC1CCOCC1	4626.5	Semi standard non polar	33892256
Gilteritinib,2TMS,isomer #2	CCC1=NC(C(=O)N[Si](C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1NC1CCOCC1	4339.3	Standard non polar	33892256
Gilteritinib,2TMS,isomer #2	CCC1=NC(C(=O)N[Si](C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1NC1CCOCC1	6807.1	Standard polar	33892256
Gilteritinib,2TMS,isomer #3	CCC1=NC(C(=O)N[Si](C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C	4632.7	Semi standard non polar	33892256
Gilteritinib,2TMS,isomer #3	CCC1=NC(C(=O)N[Si](C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C	4378.3	Standard non polar	33892256
Gilteritinib,2TMS,isomer #3	CCC1=NC(C(=O)N[Si](C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C	6898.7	Standard polar	33892256
Gilteritinib,2TMS,isomer #4	CCC1=NC(C(N)=O)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1N(C1CCOCC1)[Si](C)(C)C	4538.9	Semi standard non polar	33892256
Gilteritinib,2TMS,isomer #4	CCC1=NC(C(N)=O)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1N(C1CCOCC1)[Si](C)(C)C	4215.7	Standard non polar	33892256
Gilteritinib,2TMS,isomer #4	CCC1=NC(C(N)=O)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1N(C1CCOCC1)[Si](C)(C)C	6959.6	Standard polar	33892256
Gilteritinib,3TMS,isomer #1	CCC1=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1NC1CCOCC1	4644.6	Semi standard non polar	33892256
Gilteritinib,3TMS,isomer #1	CCC1=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1NC1CCOCC1	4418.2	Standard non polar	33892256
Gilteritinib,3TMS,isomer #1	CCC1=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1NC1CCOCC1	6413.0	Standard polar	33892256
Gilteritinib,3TMS,isomer #2	CCC1=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C	4670.6	Semi standard non polar	33892256
Gilteritinib,3TMS,isomer #2	CCC1=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C	4484.2	Standard non polar	33892256
Gilteritinib,3TMS,isomer #2	CCC1=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C	6497.3	Standard polar	33892256
Gilteritinib,3TMS,isomer #3	CCC1=NC(C(=O)N[Si](C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1N(C1CCOCC1)[Si](C)(C)C	4525.8	Semi standard non polar	33892256
Gilteritinib,3TMS,isomer #3	CCC1=NC(C(=O)N[Si](C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1N(C1CCOCC1)[Si](C)(C)C	4307.9	Standard non polar	33892256
Gilteritinib,3TMS,isomer #3	CCC1=NC(C(=O)N[Si](C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1N(C1CCOCC1)[Si](C)(C)C	6334.1	Standard polar	33892256
Gilteritinib,4TMS,isomer #1	CCC1=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1N(C1CCOCC1)[Si](C)(C)C	4604.8	Semi standard non polar	33892256
Gilteritinib,4TMS,isomer #1	CCC1=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1N(C1CCOCC1)[Si](C)(C)C	4375.5	Standard non polar	33892256
Gilteritinib,4TMS,isomer #1	CCC1=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C)N=C1N(C1CCOCC1)[Si](C)(C)C	5868.4	Standard polar	33892256
Gilteritinib,1TBDMS,isomer #1	CCC1=NC(C(=O)N[Si](C)(C)C(C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1	4969.5	Semi standard non polar	33892256
Gilteritinib,1TBDMS,isomer #1	CCC1=NC(C(=O)N[Si](C)(C)C(C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1	4606.2	Standard non polar	33892256
Gilteritinib,1TBDMS,isomer #1	CCC1=NC(C(=O)N[Si](C)(C)C(C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1	7211.0	Standard polar	33892256
Gilteritinib,1TBDMS,isomer #2	CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C(C)(C)C	4896.2	Semi standard non polar	33892256
Gilteritinib,1TBDMS,isomer #2	CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C(C)(C)C	4454.9	Standard non polar	33892256
Gilteritinib,1TBDMS,isomer #2	CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C(C)(C)C	7300.3	Standard polar	33892256
Gilteritinib,1TBDMS,isomer #3	CCC1=NC(C(N)=O)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C(C)(C)C)N=C1NC1CCOCC1	4865.2	Semi standard non polar	33892256
Gilteritinib,1TBDMS,isomer #3	CCC1=NC(C(N)=O)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C(C)(C)C)N=C1NC1CCOCC1	4375.4	Standard non polar	33892256
Gilteritinib,1TBDMS,isomer #3	CCC1=NC(C(N)=O)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C(C)(C)C)N=C1NC1CCOCC1	7183.6	Standard polar	33892256
Gilteritinib,2TBDMS,isomer #1	CCC1=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1	5126.6	Semi standard non polar	33892256
Gilteritinib,2TBDMS,isomer #1	CCC1=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1	4875.3	Standard non polar	33892256
Gilteritinib,2TBDMS,isomer #1	CCC1=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1	6903.2	Standard polar	33892256
Gilteritinib,2TBDMS,isomer #2	CCC1=NC(C(=O)N[Si](C)(C)C(C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C(C)(C)C)N=C1NC1CCOCC1	4925.8	Semi standard non polar	33892256
Gilteritinib,2TBDMS,isomer #2	CCC1=NC(C(=O)N[Si](C)(C)C(C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C(C)(C)C)N=C1NC1CCOCC1	4651.0	Standard non polar	33892256
Gilteritinib,2TBDMS,isomer #2	CCC1=NC(C(=O)N[Si](C)(C)C(C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C(C)(C)C)N=C1NC1CCOCC1	6712.7	Standard polar	33892256
Gilteritinib,2TBDMS,isomer #3	CCC1=NC(C(=O)N[Si](C)(C)C(C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C(C)(C)C	4941.9	Semi standard non polar	33892256
Gilteritinib,2TBDMS,isomer #3	CCC1=NC(C(=O)N[Si](C)(C)C(C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C(C)(C)C	4723.6	Standard non polar	33892256
Gilteritinib,2TBDMS,isomer #3	CCC1=NC(C(=O)N[Si](C)(C)C(C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C(C)(C)C	6803.4	Standard polar	33892256
Gilteritinib,2TBDMS,isomer #4	CCC1=NC(C(N)=O)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C(C)(C)C)N=C1N(C1CCOCC1)[Si](C)(C)C(C)(C)C	4897.2	Semi standard non polar	33892256
Gilteritinib,2TBDMS,isomer #4	CCC1=NC(C(N)=O)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C(C)(C)C)N=C1N(C1CCOCC1)[Si](C)(C)C(C)(C)C	4547.4	Standard non polar	33892256
Gilteritinib,2TBDMS,isomer #4	CCC1=NC(C(N)=O)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C(C)(C)C)N=C1N(C1CCOCC1)[Si](C)(C)C(C)(C)C	6829.0	Standard polar	33892256
Gilteritinib,3TBDMS,isomer #1	CCC1=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C(C)(C)C)N=C1NC1CCOCC1	5111.8	Semi standard non polar	33892256
Gilteritinib,3TBDMS,isomer #1	CCC1=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C(C)(C)C)N=C1NC1CCOCC1	4886.2	Standard non polar	33892256
Gilteritinib,3TBDMS,isomer #1	CCC1=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C(C)(C)C)N=C1NC1CCOCC1	6304.6	Standard polar	33892256
Gilteritinib,3TBDMS,isomer #2	CCC1=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C(C)(C)C	5139.8	Semi standard non polar	33892256
Gilteritinib,3TBDMS,isomer #2	CCC1=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C(C)(C)C	4982.5	Standard non polar	33892256
Gilteritinib,3TBDMS,isomer #2	CCC1=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(NC2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)N=C1N(C1CCOCC1)[Si](C)(C)C(C)(C)C	6383.2	Standard polar	33892256
Gilteritinib,3TBDMS,isomer #3	CCC1=NC(C(=O)N[Si](C)(C)C(C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C(C)(C)C)N=C1N(C1CCOCC1)[Si](C)(C)C(C)(C)C	4988.2	Semi standard non polar	33892256
Gilteritinib,3TBDMS,isomer #3	CCC1=NC(C(=O)N[Si](C)(C)C(C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C(C)(C)C)N=C1N(C1CCOCC1)[Si](C)(C)C(C)(C)C	4774.1	Standard non polar	33892256
Gilteritinib,3TBDMS,isomer #3	CCC1=NC(C(=O)N[Si](C)(C)C(C)(C)C)=C(N(C2=CC=C(N3CCC(N4CCN(C)CC4)CC3)C(OC)=C2)[Si](C)(C)C(C)(C)C)N=C1N(C1CCOCC1)[Si](C)(C)C(C)(C)C	6242.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gilteritinib 10V, Positive-QTOF	splash10-0udr-0000190000-7b069a2087876761e8fa	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gilteritinib 20V, Positive-QTOF	splash10-000i-1011490000-237a35174d0441079410	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gilteritinib 40V, Positive-QTOF	splash10-000i-9461450000-7d41dbf77d437212b83c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gilteritinib 10V, Negative-QTOF	splash10-0udi-1000090000-8b4d6f5c3858f01da214	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gilteritinib 20V, Negative-QTOF	splash10-0udl-5426390000-4395cf1348f801f0a6a9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gilteritinib 40V, Negative-QTOF	splash10-0udu-9772340000-a06c8dc53fc1abfecda0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gilteritinib 10V, Positive-QTOF	splash10-0udi-0000090000-76934d5d33b0d49d5e9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gilteritinib 20V, Positive-QTOF	splash10-000i-0000190000-8e1fd32c5193e62d9b72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gilteritinib 40V, Positive-QTOF	splash10-0159-3931580000-ffb7efbcfcf715532640	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gilteritinib 10V, Negative-QTOF	splash10-0udi-0000090000-949676c42707aa90f3aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gilteritinib 20V, Negative-QTOF	splash10-0udi-0000390000-31740be01a8beff5192c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gilteritinib 40V, Negative-QTOF	splash10-0ukc-3245980000-981f76f06ec8e8262289	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12141

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32055842

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gilteritinib

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

145372

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Gilteritinib (HMDB0252717)

MOL for HMDB0252717 (Gilteritinib)

3D MOL for HMDB0252717 (Gilteritinib)

3D SDF for HMDB0252717 (Gilteritinib)

3D-SDF for HMDB0252717 (Gilteritinib)

PDB for HMDB0252717 (Gilteritinib)

3D PDB for HMDB0252717 (Gilteritinib)

SMILES for HMDB0252717 (Gilteritinib)

INCHI for HMDB0252717 (Gilteritinib)

Structure for HMDB0252717 (Gilteritinib)

3D Structure for HMDB0252717 (Gilteritinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra