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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:10:59 UTC

Update Date

2021-09-26 22:59:11 UTC

HMDB ID

HMDB0248737

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Avatrombopag

Description

1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-C-hydroxycarbonimidoyl}pyridin-2-yl)piperidine-4-carboxylic acid belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review very few articles have been published on 1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-C-hydroxycarbonimidoyl}pyridin-2-yl)piperidine-4-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Avatrombopag is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Avatrombopag 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


  Mrv1652310201623092D          

 42 47  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.1434    2.0625    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -5.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -6.9844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -7.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6119   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6918   -6.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3570   -6.4341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -6.6890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 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
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END

HMDB0248737
     RDKit          3D
Avatrombopag
 76 81  0  0  0  0  0  0  0  0999 V2000
    1.8969   -0.2928    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    0.1034   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    0.2955   -1.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    0.0054   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -0.3672   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -0.6846    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.2039    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -0.7656    2.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -1.2710    3.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.8179    5.4384 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422   -2.1611    3.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -2.2567    2.0261 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -0.6052   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -0.8382   -1.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063   -1.8715   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -1.2669   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293   -0.1449   -0.7419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7843   -0.0320   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2230    1.4258   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5063    1.5815   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4324    0.9992    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6920   -0.3320    1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6960   -0.8323   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814    0.7804   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723    0.1721   -2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.0611   -2.1636 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    0.2949   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -0.8298   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -0.7659   -0.5892 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    0.4505   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    0.4933   -0.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9386   -0.8281    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7213    0.4482    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1736    0.1795    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8461    0.5855   -0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7920   -0.5258    1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2695    1.2435   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8214    1.6850   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8287    1.5631   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5786    3.1594   -0.1998 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4339    1.5153   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    0.6118   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5891   -2.6852    4.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614   -2.2325   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -2.7755   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4526    2.0109   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5897   -1.9222   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8158   -0.3383   -3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1403   -1.7849   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6536   -1.0818    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2620   -0.9563    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8576    2.4303   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
  6 13  2  0
 13 14  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 13 26  1  0
  2 27  1  0
 27 28  2  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
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 34 38  1  0
 38 39  1  0
 30 40  1  0
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 40 42  2  0
 26  4  1  0
 42 27  1  0
 12  7  1  0
 25 14  1  0
 39 31  1  0
 23 18  1  0
  3 43  1  0
  8 44  1  0
 11 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
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 22 58  1  0
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 28 65  1  0
 32 66  1  0
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 33 68  1  0
 33 69  1  0
 34 70  1  0
 37 71  1  0
 38 72  1  0
 38 73  1  0
 39 74  1  0
 39 75  1  0
 42 76  1  0
M  END


  Mrv1652310201623092D          

 42 47  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.1434    2.0625    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -5.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -6.9844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -7.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -8.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -8.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -6.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -6.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -6.4341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -6.6890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 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
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248737

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CCN(CC1)C1=C(Cl)C=C(C=N1)C(=O)NC1=NC(C2=CC(Cl)=CS2)=C(S1)N1CCN(CC1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)

> <INCHI_KEY>
OFZJKCQENFPZBH-UHFFFAOYSA-N

> <FORMULA>
C29H34Cl2N6O3S2

> <MOLECULAR_WEIGHT>
649.65

> <EXACT_MASS>
648.1510867

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
69.95384567684698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl}pyridin-2-yl)piperidine-4-carboxylic acid

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
4.173269003738335

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.595622457504733

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5012416501762837

> <JCHEM_PKA_STRONGEST_BASIC>
8.398351917094065

> <JCHEM_POLAR_SURFACE_AREA>
101.89999999999999

> <JCHEM_REFRACTIVITY>
169.15679999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl}pyridin-2-yl)piperidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248737
     RDKit          3D
Avatrombopag
 76 81  0  0  0  0  0  0  0  0999 V2000
    1.8969   -0.2928    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    0.1034   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    0.2955   -1.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    0.0054   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -0.3672   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -0.6846    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.2039    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -0.7656    2.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -1.2710    3.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.8179    5.4384 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422   -2.1611    3.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -2.2567    2.0261 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -0.6052   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -0.8382   -1.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063   -1.8715   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -1.2669   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293   -0.1449   -0.7419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7843   -0.0320   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2230    1.4258   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5063    1.5815   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4324    0.9992    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6920   -0.3320    1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6960   -0.8323   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814    0.7804   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723    0.1721   -2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.0611   -2.1636 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    0.2949   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -0.8298   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -0.7659   -0.5892 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    0.4505   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    0.4933   -0.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7471   -0.7798   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9386   -0.8281    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7213    0.4482    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1736    0.1795    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8461    0.5855   -0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7920   -0.5258    1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2695    1.2435   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8214    1.6850   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8287    1.5631   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5786    3.1594   -0.1998 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4339    1.5153   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    0.6118   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.0349    2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -2.6852    4.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614   -2.2325   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -2.7755   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411   -0.9203    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6015   -2.0401    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0077   -0.4005   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3642    1.8253   -1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4526    2.0109   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4037    1.2640   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6384    2.6932    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8850    1.7255    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4519    0.9199    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7125   -0.1927    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2733   -1.0333    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5897   -1.9222   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7474   -0.6446   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633    1.4455   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    1.4019   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   -0.3383   -3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    0.9482   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403   -1.7849   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0142   -1.6121   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9780   -1.0019   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536   -1.0818    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6264   -1.6425   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4663    1.0465    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2620   -0.9563    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8443    2.2163   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3593    0.7330   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    2.3372   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    2.2432    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    2.4303   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
  6 13  2  0
 13 14  1  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
 17 24  1  0
 24 25  1  0
 13 26  1  0
  2 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34 38  1  0
 38 39  1  0
 30 40  1  0
 40 41  1  0
 40 42  2  0
 26  4  1  0
 42 27  1  0
 12  7  1  0
 25 14  1  0
 39 31  1  0
 23 18  1  0
  3 43  1  0
  8 44  1  0
 11 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 28 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 37 71  1  0
 38 72  1  0
 38 73  1  0
 39 74  1  0
 39 75  1  0
 42 76  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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       5.335  -0.000   0.000  0.00  0.00          Cl+0
HETATM    8  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.580  -7.835   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.104  -9.300   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564  -9.300   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0       0.088  -7.835   0.000  0.00  0.00           S+0
HETATM   25  N   UNK     0      -0.342 -10.546   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.285 -11.953   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.620 -13.198   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -2.152 -13.037   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.778 -11.631   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.873 -10.385   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.057 -14.283   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.431 -15.690   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.336 -16.936   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.867 -16.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.494 -15.368   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.589 -14.122   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.009 -10.546   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.549 -10.546   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.025 -12.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.779 -12.916   0.000  0.00  0.00           C+0
HETATM   41  S   UNK     0       2.533 -12.010   0.000  0.00  0.00           S+0
HETATM   42 Cl   UNK     0       6.489 -12.486   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    2   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   37                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   20                                                       
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   22   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0248737
HETATM    1  O1  UNL     1       1.897  -0.293   0.790  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.401   0.103  -0.336  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.498   0.295  -1.391  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.088   0.005  -1.161  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.403  -0.367  -0.020  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.670  -0.685   0.126  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.087  -1.204   1.476  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.502  -0.766   2.681  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.012  -1.271   3.809  1.00  0.00           C  
HETATM   10 CL1  UNL     1      -1.409  -0.818   5.438  1.00  0.00          CL  
HETATM   11  C7  UNL     1      -3.042  -2.161   3.709  1.00  0.00           C  
HETATM   12  S1  UNL     1      -3.263  -2.257   2.026  1.00  0.00           S  
HETATM   13  C8  UNL     1      -2.453  -0.605  -0.974  1.00  0.00           C  
HETATM   14  N3  UNL     1      -3.816  -0.838  -1.284  1.00  0.00           N  
HETATM   15  C9  UNL     1      -4.706  -1.872  -0.913  1.00  0.00           C  
HETATM   16  C10 UNL     1      -5.852  -1.267  -0.115  1.00  0.00           C  
HETATM   17  N4  UNL     1      -6.429  -0.145  -0.742  1.00  0.00           N  
HETATM   18  C11 UNL     1      -7.784  -0.032  -0.987  1.00  0.00           C  
HETATM   19  C12 UNL     1      -8.223   1.426  -0.827  1.00  0.00           C  
HETATM   20  C13 UNL     1      -9.506   1.581  -0.077  1.00  0.00           C  
HETATM   21  C14 UNL     1      -9.432   0.999   1.329  1.00  0.00           C  
HETATM   22  C15 UNL     1      -8.692  -0.332   1.317  1.00  0.00           C  
HETATM   23  C16 UNL     1      -8.696  -0.832  -0.089  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.581   0.780  -1.362  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.472   0.172  -2.190  1.00  0.00           C  
HETATM   26  S2  UNL     1      -1.258  -0.061  -2.164  1.00  0.00           S  
HETATM   27  C19 UNL     1       3.823   0.295  -0.395  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.669  -0.830  -0.542  1.00  0.00           C  
HETATM   29  N5  UNL     1       5.974  -0.766  -0.589  1.00  0.00           N  
HETATM   30  C21 UNL     1       6.607   0.450  -0.495  1.00  0.00           C  
HETATM   31  N6  UNL     1       8.028   0.493  -0.560  1.00  0.00           N  
HETATM   32  C22 UNL     1       8.747  -0.780  -0.553  1.00  0.00           C  
HETATM   33  C23 UNL     1       9.939  -0.828   0.328  1.00  0.00           C  
HETATM   34  C24 UNL     1      10.721   0.448   0.248  1.00  0.00           C  
HETATM   35  C25 UNL     1      12.174   0.180   0.163  1.00  0.00           C  
HETATM   36  O2  UNL     1      12.846   0.585  -0.809  1.00  0.00           O  
HETATM   37  O3  UNL     1      12.792  -0.526   1.167  1.00  0.00           O  
HETATM   38  C26 UNL     1      10.270   1.244  -0.943  1.00  0.00           C  
HETATM   39  C27 UNL     1       8.821   1.685  -0.657  1.00  0.00           C  
HETATM   40  C28 UNL     1       5.829   1.563  -0.353  1.00  0.00           C  
HETATM   41 CL2  UNL     1       6.579   3.159  -0.200  1.00  0.00          CL  
HETATM   42  C29 UNL     1       4.434   1.515  -0.301  1.00  0.00           C  
HETATM   43  H1  UNL     1       1.795   0.612  -2.316  1.00  0.00           H  
HETATM   44  H2  UNL     1      -0.673  -0.035   2.664  1.00  0.00           H  
HETATM   45  H3  UNL     1      -3.589  -2.685   4.519  1.00  0.00           H  
HETATM   46  H4  UNL     1      -5.261  -2.233  -1.875  1.00  0.00           H  
HETATM   47  H5  UNL     1      -4.347  -2.775  -0.474  1.00  0.00           H  
HETATM   48  H6  UNL     1      -5.441  -0.920   0.856  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.601  -2.040   0.119  1.00  0.00           H  
HETATM   50  H8  UNL     1      -8.008  -0.401  -2.027  1.00  0.00           H  
HETATM   51  H9  UNL     1      -8.364   1.825  -1.852  1.00  0.00           H  
HETATM   52  H10 UNL     1      -7.453   2.011  -0.248  1.00  0.00           H  
HETATM   53  H11 UNL     1     -10.404   1.264  -0.626  1.00  0.00           H  
HETATM   54  H12 UNL     1      -9.638   2.693   0.075  1.00  0.00           H  
HETATM   55  H13 UNL     1      -8.885   1.725   1.961  1.00  0.00           H  
HETATM   56  H14 UNL     1     -10.452   0.920   1.733  1.00  0.00           H  
HETATM   57  H15 UNL     1      -7.713  -0.193   1.768  1.00  0.00           H  
HETATM   58  H16 UNL     1      -9.273  -1.033   1.970  1.00  0.00           H  
HETATM   59  H17 UNL     1      -8.590  -1.922  -0.177  1.00  0.00           H  
HETATM   60  H18 UNL     1      -9.747  -0.645  -0.470  1.00  0.00           H  
HETATM   61  H19 UNL     1      -6.163   1.445  -2.046  1.00  0.00           H  
HETATM   62  H20 UNL     1      -5.050   1.402  -0.576  1.00  0.00           H  
HETATM   63  H21 UNL     1      -4.816  -0.338  -3.086  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.743   0.948  -2.429  1.00  0.00           H  
HETATM   65  H23 UNL     1       4.140  -1.785  -0.617  1.00  0.00           H  
HETATM   66  H24 UNL     1       8.014  -1.612  -0.271  1.00  0.00           H  
HETATM   67  H25 UNL     1       8.978  -1.002  -1.634  1.00  0.00           H  
HETATM   68  H26 UNL     1       9.654  -1.082   1.382  1.00  0.00           H  
HETATM   69  H27 UNL     1      10.626  -1.642  -0.058  1.00  0.00           H  
HETATM   70  H28 UNL     1      10.466   1.046   1.163  1.00  0.00           H  
HETATM   71  H29 UNL     1      12.262  -0.956   1.913  1.00  0.00           H  
HETATM   72  H30 UNL     1      10.844   2.216  -0.944  1.00  0.00           H  
HETATM   73  H31 UNL     1      10.359   0.733  -1.895  1.00  0.00           H  
HETATM   74  H32 UNL     1       8.483   2.337  -1.515  1.00  0.00           H  
HETATM   75  H33 UNL     1       8.885   2.243   0.295  1.00  0.00           H  
HETATM   76  H34 UNL     1       3.858   2.430  -0.191  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   27
CONECT    3    4   43
CONECT    4    5    5   26
CONECT    5    6
CONECT    6    7   13   13
CONECT    7    8    8   12
CONECT    8    9   44
CONECT    9   10   11   11
CONECT   11   12   45
CONECT   13   14   26
CONECT   14   15   25
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   24
CONECT   18   19   23   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   55   56
CONECT   22   23   57   58
CONECT   23   59   60
CONECT   24   25   61   62
CONECT   25   63   64
CONECT   27   28   28   42
CONECT   28   29   65
CONECT   29   30   30
CONECT   30   31   40
CONECT   31   32   39
CONECT   32   33   66   67
CONECT   33   34   68   69
CONECT   34   35   38   70
CONECT   35   36   36   37
CONECT   37   71
CONECT   38   39   72   73
CONECT   39   74   75
CONECT   40   41   42   42
CONECT   42   76
END

HMDB0248737
     RDKit          3D
Avatrombopag
 76 81  0  0  0  0  0  0  0  0999 V2000
    1.8969   -0.2928    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    0.1034   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    0.2955   -1.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    0.0054   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -0.3672   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -0.6846    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.2039    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -0.7656    2.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -1.2710    3.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.8179    5.4384 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422   -2.1611    3.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -2.2567    2.0261 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -0.6052   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -0.8382   -1.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063   -1.8715   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -1.2669   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293   -0.1449   -0.7419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7843   -0.0320   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2230    1.4258   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5063    1.5815   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4324    0.9992    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6920   -0.3320    1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6960   -0.8323   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814    0.7804   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723    0.1721   -2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.0611   -2.1636 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    0.2949   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -0.8298   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -0.7659   -0.5892 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    0.4505   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    0.4933   -0.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7471   -0.7798   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9386   -0.8281    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7213    0.4482    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1736    0.1795    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8461    0.5855   -0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7920   -0.5258    1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2695    1.2435   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8214    1.6850   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8287    1.5631   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5786    3.1594   -0.1998 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4339    1.5153   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    0.6118   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.0349    2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -2.6852    4.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614   -2.2325   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -2.7755   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411   -0.9203    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6015   -2.0401    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0077   -0.4005   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3642    1.8253   -1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4526    2.0109   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4037    1.2640   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6384    2.6932    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8850    1.7255    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4519    0.9199    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7125   -0.1927    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2733   -1.0333    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5897   -1.9222   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7474   -0.6446   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633    1.4455   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    1.4019   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   -0.3383   -3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    0.9482   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403   -1.7849   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0142   -1.6121   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9780   -1.0019   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536   -1.0818    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6264   -1.6425   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4663    1.0465    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2620   -0.9563    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8443    2.2163   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3593    0.7330   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    2.3372   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    2.2432    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    2.4303   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
  6 13  2  0
 13 14  1  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
 17 24  1  0
 24 25  1  0
 13 26  1  0
  2 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34 38  1  0
 38 39  1  0
 30 40  1  0
 40 41  1  0
 40 42  2  0
 26  4  1  0
 42 27  1  0
 12  7  1  0
 25 14  1  0
 39 31  1  0
 23 18  1  0
  3 43  1  0
  8 44  1  0
 11 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 28 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 37 71  1  0
 38 72  1  0
 38 73  1  0
 39 74  1  0
 39 75  1  0
 42 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3-Chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-C-hydroxycarbonimidoyl}pyridin-2-yl)piperidine-4-carboxylate	Generator
e5501	ChEMBL
1-(3-chloro-5-((4-(4-chloro-2-Thienyl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl)carbamoyl)-2-pyridyl)piperidine-4-carboxylic acid	MeSH
AKR-501	MeSH
e5501 Compound	MeSH
AKR 501	MeSH

Chemical Formula

C₂₉H₃₄Cl₂N₆O₃S₂

Average Molecular Weight

649.65

Monoisotopic Molecular Weight

648.1510867

IUPAC Name

1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl}pyridin-2-yl)piperidine-4-carboxylic acid

Traditional Name

1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl}pyridin-2-yl)piperidine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CCN(CC1)C1=C(Cl)C=C(C=N1)C(=O)NC1=NC(C2=CC(Cl)=CS2)=C(S1)N1CCN(CC1)C1CCCCC1

InChI Identifier

InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)

InChI Key

OFZJKCQENFPZBH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Nicotinamide
Piperidinecarboxylic acid
Pyridine carboxylic acid or derivatives
2,4,5-trisubstituted 1,3-thiazole
Dialkylarylamine
Cyclohexylamine
N-alkylpiperazine
Aminopyridine
Aryl halide
Aryl chloride
1,3-thiazolamine
Piperidine
Pyridine
Imidolactam
Heteroaromatic compound
Azole
Thiazole
Thiophene
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Tertiary amine
Tertiary aliphatic amine
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organic oxygen compound
Organohalogen compound
Carbonyl group
Organochloride
Organonitrogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.97	ALOGPS
logP	4.17	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	8.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	169.16 m³·mol⁻¹	ChemAxon
Polarizability	69.95 Å³	ChemAxon
Number of Rings	6	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]+	238.42	30932474
DeepCCS	[M-H]-	236.284	30932474
DeepCCS	[M-2H]-	269.525	30932474
DeepCCS	[M+Na]+	244.333	30932474
AllCCS	[M+H]+	231.6	32859911
AllCCS	[M+H-H2O]+	231.2	32859911
AllCCS	[M+NH4]+	232.0	32859911
AllCCS	[M+Na]+	232.1	32859911
AllCCS	[M-H]-	207.9	32859911
AllCCS	[M+Na-2H]-	210.3	32859911
AllCCS	[M+HCOO]-	213.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avatrombopag	OC(=O)C1CCN(CC1)C1=C(Cl)C=C(C=N1)C(=O)NC1=NC(C2=CC(Cl)=CS2)=C(S1)N1CCN(CC1)C1CCCCC1	5583.0	Standard polar	33892256
Avatrombopag	OC(=O)C1CCN(CC1)C1=C(Cl)C=C(C=N1)C(=O)NC1=NC(C2=CC(Cl)=CS2)=C(S1)N1CCN(CC1)C1CCCCC1	5029.1	Standard non polar	33892256
Avatrombopag	OC(=O)C1CCN(CC1)C1=C(Cl)C=C(C=N1)C(=O)NC1=NC(C2=CC(Cl)=CS2)=C(S1)N1CCN(CC1)C1CCCCC1	6006.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avatrombopag,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCN(C2=NC=C(C(=O)N(C3=NC(C4=CC(Cl)=CS4)=C(N4CCN(C5CCCCC5)CC4)S3)[Si](C)(C)C)C=C2Cl)CC1	5390.5	Semi standard non polar	33892256
Avatrombopag,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCN(C2=NC=C(C(=O)N(C3=NC(C4=CC(Cl)=CS4)=C(N4CCN(C5CCCCC5)CC4)S3)[Si](C)(C)C)C=C2Cl)CC1	4753.9	Standard non polar	33892256
Avatrombopag,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCN(C2=NC=C(C(=O)N(C3=NC(C4=CC(Cl)=CS4)=C(N4CCN(C5CCCCC5)CC4)S3)[Si](C)(C)C)C=C2Cl)CC1	6816.7	Standard polar	33892256
Avatrombopag,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCN(C2=NC=C(C(=O)N(C3=NC(C4=CC(Cl)=CS4)=C(N4CCN(C5CCCCC5)CC4)S3)[Si](C)(C)C(C)(C)C)C=C2Cl)CC1	5688.8	Semi standard non polar	33892256
Avatrombopag,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCN(C2=NC=C(C(=O)N(C3=NC(C4=CC(Cl)=CS4)=C(N4CCN(C5CCCCC5)CC4)S3)[Si](C)(C)C(C)(C)C)C=C2Cl)CC1	5140.0	Standard non polar	33892256
Avatrombopag,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCN(C2=NC=C(C(=O)N(C3=NC(C4=CC(Cl)=CS4)=C(N4CCN(C5CCCCC5)CC4)S3)[Si](C)(C)C(C)(C)C)C=C2Cl)CC1	6661.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Avatrombopag GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avatrombopag GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avatrombopag GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avatrombopag GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avatrombopag 10V, Positive-QTOF	splash10-001j-0013109000-916aedfb266039a3d831	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avatrombopag 20V, Positive-QTOF	splash10-001i-4295103000-0795b875d9b4bc1e58e8	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avatrombopag 40V, Positive-QTOF	splash10-0536-5951001000-3b77b22f08567c73620e	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avatrombopag 10V, Negative-QTOF	splash10-0f72-0016097000-de10f82e578d8eba96be	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avatrombopag 20V, Negative-QTOF	splash10-0k9i-0219225000-e3f48eac3edf19a08151	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avatrombopag 40V, Negative-QTOF	splash10-000b-2961300000-5fd2f7a105c601cc19c2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avatrombopag 10V, Positive-QTOF	splash10-0002-0000009000-01a3f4b5efefa7a41f31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avatrombopag 20V, Positive-QTOF	splash10-000t-0000009000-49460ba4c0dbf4dd54e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avatrombopag 40V, Positive-QTOF	splash10-0fkj-1000193000-0eaa321a4968576539a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avatrombopag 10V, Negative-QTOF	splash10-0002-0000009000-ebc1c35c13a304c40dcd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avatrombopag 20V, Negative-QTOF	splash10-0frt-3002049000-442a9f532ef21b2a7415	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avatrombopag 40V, Negative-QTOF	splash10-03dr-1269031000-8b73d797a51268c21b8f	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8028230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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 Avatrombopag (HMDB0248737)

MOL for HMDB0248737 (Avatrombopag)

3D MOL for HMDB0248737 (Avatrombopag)

3D SDF for HMDB0248737 (Avatrombopag)

3D-SDF for HMDB0248737 (Avatrombopag)

PDB for HMDB0248737 (Avatrombopag)

3D PDB for HMDB0248737 (Avatrombopag)

SMILES for HMDB0248737 (Avatrombopag)

INCHI for HMDB0248737 (Avatrombopag)

Structure for HMDB0248737 (Avatrombopag)

3D Structure for HMDB0248737 (Avatrombopag)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra