Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:32:07 UTC

Update Date

2021-09-26 23:00:45 UTC

HMDB ID

HMDB0249712

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Telaglenastat

Description

Telaglenastat belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Based on a literature review a significant number of articles have been published on Telaglenastat. This compound has been identified in human blood as reported by (PMID: 31557052 ). Telaglenastat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Telaglenastat 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


  Mrv1652309112108322D          

 40 43  0  0  0  0            999 V2000
    9.8959   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -1.7116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -2.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -2.9491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4199   -4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0850   -4.2590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -6.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -7.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563   -8.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919   -9.3070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070   -9.9744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5865   -9.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -9.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358   -8.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016  -10.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811  -10.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -9.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961  -11.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757  -11.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907  -11.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703  -11.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347  -10.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401  -10.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853  -12.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209  -13.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565  -13.8066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672  -13.3885    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746  -12.7174    0.0000 F   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END

HMDB0249712
     RDKit          3D
Telaglenastat
 64 67  0  0  0  0  0  0  0  0999 V2000
   -6.1537    0.3266   -0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156   -0.8882   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7664   -1.3232   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5982   -0.1079   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8365    0.6311   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6105    1.7569   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1700    2.1745   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9513    1.4607    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5174    1.9055    1.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7918    1.5282    2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0014    2.1822    3.5404 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8070    1.9700    1.4978 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9098    0.1943    2.5988 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1616    0.3250    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885   -1.8348   -0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.5721   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -0.3471   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -0.1927   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -1.2754   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.0994   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -1.3486    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -1.1792    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    0.2283    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    0.3317    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    0.1597    0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    0.2789    0.2701 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.5772    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0323    0.7679    1.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010    0.6781    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685    0.8413    1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436    0.4010   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0785    0.3655   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7784   -0.7799   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119   -0.7391   -2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3463    0.4438   -2.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6028    1.5748   -2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    1.5383   -1.7795 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    0.6799    2.3333 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -2.4886   -0.5623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -2.6152   -0.6188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9466   -2.0207    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9111   -1.8596   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3773    0.2749   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7727    2.3129   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7674    3.0702   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887   -0.2282    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087   -2.8434   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    0.5191   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    0.7872   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -1.7745   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -0.0673   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -2.3823    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -0.5689    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -1.4271    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -1.9014    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    0.5151   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397    0.9121    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525    0.9614    2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1299    1.1548   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532   -0.5959   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345   -1.7119   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4746   -1.6325   -2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2495    0.4824   -3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769    2.4938   -2.9929 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 27 38  1  0
 19 39  1  0
 39 40  2  0
 14  4  1  0
 40 16  1  0
 38 24  1  0
 37 32  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
 14 46  1  0
 15 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 28 58  1  0
 31 59  1  0
 31 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
M  END


  Mrv1652309112108322D          

 40 43  0  0  0  0            999 V2000
    9.8959   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -1.7116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -2.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -2.9491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4199   -4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0850   -4.2590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -6.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -7.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563   -8.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919   -9.3070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070   -9.9744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5865   -9.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -9.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358   -8.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016  -10.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811  -10.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -9.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961  -11.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757  -11.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907  -11.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703  -11.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347  -10.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401  -10.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853  -12.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209  -13.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565  -13.8066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672  -13.3885    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746  -12.7174    0.0000 F   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249712

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)OC1=CC=CC(CC(=O)NC2=NN=C(CCCCC3=NN=C(NC(=O)CC4=CC=CC=N4)S3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)

> <INCHI_KEY>
PRAAPINBUWJLGA-UHFFFAOYSA-N

> <FORMULA>
C26H24F3N7O3S

> <MOLECULAR_WEIGHT>
571.58

> <EXACT_MASS>
571.161343324

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
56.42131522223654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(pyridin-2-yl)-N-{5-[4-(6-{2-[3-(trifluoromethoxy)phenyl]acetamido}pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl}acetamide

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.737973421333333

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.576499443595443

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.359991675413106

> <JCHEM_PKA_STRONGEST_BASIC>
4.329148260304269

> <JCHEM_POLAR_SURFACE_AREA>
131.88

> <JCHEM_REFRACTIVITY>
141.13539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(pyridin-2-yl)-N-{5-[4-(6-{2-[3-(trifluoromethoxy)phenyl]acetamido}pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249712
     RDKit          3D
Telaglenastat
 64 67  0  0  0  0  0  0  0  0999 V2000
   -6.1537    0.3266   -0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156   -0.8882   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7664   -1.3232   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5982   -0.1079   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8365    0.6311   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6105    1.7569   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1700    2.1745   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9513    1.4607    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5174    1.9055    1.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7918    1.5282    2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0014    2.1822    3.5404 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8070    1.9700    1.4978 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9098    0.1943    2.5988 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1616    0.3250    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885   -1.8348   -0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.5721   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -0.3471   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -0.1927   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -1.2754   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.0994   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -1.3486    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -1.1792    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    0.2283    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    0.3317    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    0.1597    0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    0.2789    0.2701 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.5772    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0323    0.7679    1.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010    0.6781    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685    0.8413    1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436    0.4010   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0785    0.3655   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7784   -0.7799   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119   -0.7391   -2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3463    0.4438   -2.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6028    1.5748   -2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    1.5383   -1.7795 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    0.6799    2.3333 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -2.4886   -0.5623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -2.6152   -0.6188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9466   -2.0207    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9111   -1.8596   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3773    0.2749   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7727    2.3129   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7674    3.0702   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887   -0.2282    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087   -2.8434   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    0.5191   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    0.7872   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -1.7745   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -0.0673   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -2.3823    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -0.5689    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -1.4271    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -1.9014    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    0.5151   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397    0.9121    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525    0.9614    2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1299    1.1548   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532   -0.5959   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345   -1.7119   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4746   -1.6325   -2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2495    0.4824   -3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769    2.4938   -2.9929 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 27 38  1  0
 19 39  1  0
 39 40  2  0
 14  4  1  0
 40 16  1  0
 38 24  1  0
 37 32  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
 14 46  1  0
 15 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 28 58  1  0
 31 59  1  0
 31 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      18.472  -0.115   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.806  -0.885   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.806  -2.425   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      18.472  -3.195   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      17.139  -2.425   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.139  -0.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.805  -3.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.805  -4.735   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.139  -5.505   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      14.471  -5.505   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.471  -7.045   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      15.717  -7.950   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      15.241  -9.415   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      13.701  -9.415   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      13.225  -7.950   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      12.796 -10.661   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.422 -12.068   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.517 -13.313   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.144 -14.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.238 -15.966   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      12.865 -17.373   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      11.960 -18.619   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      10.428 -18.458   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.802 -17.051   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.707 -15.805   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.523 -19.704   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       7.991 -19.543   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.365 -18.136   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.086 -20.789   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.555 -20.628   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.649 -21.874   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.118 -21.713   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.491 -20.306   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.397 -19.060   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.928 -19.221   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.213 -22.959   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.839 -24.365   0.000  0.00  0.00           C+0
HETATM   38  F   UNK     0       3.465 -25.772   0.000  0.00  0.00           F+0
HETATM   39  F   UNK     0       1.432 -24.992   0.000  0.00  0.00           F+0
HETATM   40  F   UNK     0       4.246 -23.739   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   32   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0249712
HETATM    1  O1  UNL     1      -6.154   0.327  -0.309  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.316  -0.888  -0.493  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.766  -1.323  -0.638  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.598  -0.108  -0.554  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.837   0.631  -1.700  1.00  0.00           C  
HETATM    6  C5  UNL     1      -9.611   1.757  -1.655  1.00  0.00           C  
HETATM    7  C6  UNL     1     -10.170   2.174  -0.448  1.00  0.00           C  
HETATM    8  C7  UNL     1      -9.951   1.461   0.708  1.00  0.00           C  
HETATM    9  O2  UNL     1     -10.517   1.906   1.870  1.00  0.00           O  
HETATM   10  C8  UNL     1     -11.792   1.528   2.336  1.00  0.00           C  
HETATM   11  F1  UNL     1     -12.001   2.182   3.540  1.00  0.00           F  
HETATM   12  F2  UNL     1     -12.807   1.970   1.498  1.00  0.00           F  
HETATM   13  F3  UNL     1     -11.910   0.194   2.599  1.00  0.00           F  
HETATM   14  C9  UNL     1      -9.162   0.325   0.623  1.00  0.00           C  
HETATM   15  N1  UNL     1      -5.289  -1.835  -0.574  1.00  0.00           N  
HETATM   16  C10 UNL     1      -3.932  -1.572  -0.473  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.400  -0.347  -0.257  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.030  -0.193  -0.194  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.211  -1.275  -0.350  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.255  -1.099  -0.290  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.746  -1.349   1.100  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.244  -1.179   1.228  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.637   0.228   0.925  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.142   0.332   1.027  1.00  0.00           C  
HETATM   25  N2  UNL     1       5.021   0.160   0.039  1.00  0.00           N  
HETATM   26  N3  UNL     1       6.254   0.279   0.270  1.00  0.00           N  
HETATM   27  C19 UNL     1       6.666   0.577   1.504  1.00  0.00           C  
HETATM   28  N4  UNL     1       8.032   0.768   1.940  1.00  0.00           N  
HETATM   29  C20 UNL     1       9.101   0.678   1.007  1.00  0.00           C  
HETATM   30  O3  UNL     1      10.268   0.841   1.430  1.00  0.00           O  
HETATM   31  C21 UNL     1       8.844   0.401  -0.413  1.00  0.00           C  
HETATM   32  C22 UNL     1      10.079   0.365  -1.233  1.00  0.00           C  
HETATM   33  C23 UNL     1      10.778  -0.780  -1.452  1.00  0.00           C  
HETATM   34  C24 UNL     1      11.912  -0.739  -2.226  1.00  0.00           C  
HETATM   35  C25 UNL     1      12.346   0.444  -2.784  1.00  0.00           C  
HETATM   36  C26 UNL     1      11.603   1.575  -2.534  1.00  0.00           C  
HETATM   37  N5  UNL     1      10.499   1.538  -1.780  1.00  0.00           N  
HETATM   38  S1  UNL     1       5.181   0.680   2.333  1.00  0.00           S  
HETATM   39  N6  UNL     1      -1.764  -2.489  -0.562  1.00  0.00           N  
HETATM   40  N7  UNL     1      -3.062  -2.615  -0.619  1.00  0.00           N  
HETATM   41  H1  UNL     1      -7.947  -2.021   0.224  1.00  0.00           H  
HETATM   42  H2  UNL     1      -7.911  -1.860  -1.597  1.00  0.00           H  
HETATM   43  H3  UNL     1      -8.377   0.275  -2.635  1.00  0.00           H  
HETATM   44  H4  UNL     1      -9.773   2.313  -2.576  1.00  0.00           H  
HETATM   45  H5  UNL     1     -10.767   3.070  -0.488  1.00  0.00           H  
HETATM   46  H6  UNL     1      -8.989  -0.228   1.511  1.00  0.00           H  
HETATM   47  H7  UNL     1      -5.609  -2.843  -0.738  1.00  0.00           H  
HETATM   48  H8  UNL     1      -4.003   0.519  -0.134  1.00  0.00           H  
HETATM   49  H9  UNL     1      -1.624   0.787  -0.025  1.00  0.00           H  
HETATM   50  H10 UNL     1       0.799  -1.775  -1.004  1.00  0.00           H  
HETATM   51  H11 UNL     1       0.535  -0.067  -0.649  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.426  -2.382   1.377  1.00  0.00           H  
HETATM   53  H13 UNL     1       0.285  -0.569   1.776  1.00  0.00           H  
HETATM   54  H14 UNL     1       2.495  -1.427   2.287  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.797  -1.901   0.590  1.00  0.00           H  
HETATM   56  H16 UNL     1       2.323   0.515  -0.086  1.00  0.00           H  
HETATM   57  H17 UNL     1       2.240   0.912   1.711  1.00  0.00           H  
HETATM   58  H18 UNL     1       8.152   0.961   2.954  1.00  0.00           H  
HETATM   59  H19 UNL     1       8.130   1.155  -0.851  1.00  0.00           H  
HETATM   60  H20 UNL     1       8.353  -0.596  -0.564  1.00  0.00           H  
HETATM   61  H21 UNL     1      10.434  -1.712  -1.014  1.00  0.00           H  
HETATM   62  H22 UNL     1      12.475  -1.633  -2.406  1.00  0.00           H  
HETATM   63  H23 UNL     1      13.250   0.482  -3.400  1.00  0.00           H  
HETATM   64  H24 UNL     1      11.977   2.494  -2.993  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   41   42
CONECT    4    5    5   14
CONECT    5    6   43
CONECT    6    7    7   44
CONECT    7    8   45
CONECT    8    9   14   14
CONECT    9   10
CONECT   10   11   12   13
CONECT   14   46
CONECT   15   16   47
CONECT   16   17   17   40
CONECT   17   18   48
CONECT   18   19   19   49
CONECT   19   20   39
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   25   38
CONECT   25   26
CONECT   26   27   27
CONECT   27   28   38
CONECT   28   29   58
CONECT   29   30   30   31
CONECT   31   32   59   60
CONECT   32   33   33   37
CONECT   33   34   61
CONECT   34   35   35   62
CONECT   35   36   63
CONECT   36   37   37   64
CONECT   39   40   40
END

HMDB0249712
     RDKit          3D
Telaglenastat
 64 67  0  0  0  0  0  0  0  0999 V2000
   -6.1537    0.3266   -0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156   -0.8882   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7664   -1.3232   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5982   -0.1079   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8365    0.6311   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6105    1.7569   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1700    2.1745   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9513    1.4607    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5174    1.9055    1.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7918    1.5282    2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0014    2.1822    3.5404 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8070    1.9700    1.4978 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9098    0.1943    2.5988 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1616    0.3250    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885   -1.8348   -0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.5721   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -0.3471   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -0.1927   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -1.2754   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.0994   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -1.3486    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -1.1792    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    0.2283    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    0.3317    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    0.1597    0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    0.2789    0.2701 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.5772    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0323    0.7679    1.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010    0.6781    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685    0.8413    1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436    0.4010   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0785    0.3655   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7784   -0.7799   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119   -0.7391   -2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3463    0.4438   -2.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6028    1.5748   -2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    1.5383   -1.7795 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    0.6799    2.3333 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -2.4886   -0.5623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -2.6152   -0.6188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9466   -2.0207    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9111   -1.8596   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3773    0.2749   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7727    2.3129   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7674    3.0702   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887   -0.2282    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087   -2.8434   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    0.5191   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    0.7872   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -1.7745   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -0.0673   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -2.3823    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -0.5689    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -1.4271    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -1.9014    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    0.5151   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397    0.9121    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525    0.9614    2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1299    1.1548   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532   -0.5959   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345   -1.7119   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4746   -1.6325   -2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2495    0.4824   -3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769    2.4938   -2.9929 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 27 38  1  0
 19 39  1  0
 39 40  2  0
 14  4  1  0
 40 16  1  0
 38 24  1  0
 37 32  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
 14 46  1  0
 15 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 28 58  1  0
 31 59  1  0
 31 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₄F₃N₇O₃S

Average Molecular Weight

571.58

Monoisotopic Molecular Weight

571.161343324

IUPAC Name

2-(pyridin-2-yl)-N-{5-[4-(6-{2-[3-(trifluoromethoxy)phenyl]acetamido}pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl}acetamide

Traditional Name

2-(pyridin-2-yl)-N-{5-[4-(6-{2-[3-(trifluoromethoxy)phenyl]acetamido}pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl}acetamide

CAS Registry Number

Not Available

SMILES

FC(F)(F)OC1=CC=CC(CC(=O)NC2=NN=C(CCCCC3=NN=C(NC(=O)CC4=CC=CC=N4)S3)C=C2)=C1

InChI Identifier

InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)

InChI Key

PRAAPINBUWJLGA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
Phenoxy compound
Phenol ether
N-arylamide
Pyridazine
Pyridine
Imidolactam
Azole
Thiadiazole
Heteroaromatic compound
Carboxamide group
Trihalomethane
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Halomethane
Alkyl halide
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
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)

Source

Exogenous

Exogenous (HMDB: HMDB0249712)

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	3.73	ALOGPS
logP	4.74	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	10.36	ChemAxon
pKa (Strongest Basic)	4.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	131.88 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	141.14 m³·mol⁻¹	ChemAxon
Polarizability	56.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	218.5	30932474
DeepCCS	[M-H]-	216.104	30932474
DeepCCS	[M-2H]-	248.988	30932474
DeepCCS	[M+Na]+	224.412	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.5979 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.34 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1904.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	157.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	104.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	440.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	516.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	303.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	792.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	372.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1266.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	321.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	264.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	222.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	30.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Telaglenastat	FC(F)(F)OC1=CC=CC(CC(=O)NC2=NN=C(CCCCC3=NN=C(NC(=O)CC4=CC=CC=N4)S3)C=C2)=C1	5139.8	Standard polar	33892256
Telaglenastat	FC(F)(F)OC1=CC=CC(CC(=O)NC2=NN=C(CCCCC3=NN=C(NC(=O)CC4=CC=CC=N4)S3)C=C2)=C1	4273.4	Standard non polar	33892256
Telaglenastat	FC(F)(F)OC1=CC=CC(CC(=O)NC2=NN=C(CCCCC3=NN=C(NC(=O)CC4=CC=CC=N4)S3)C=C2)=C1	4552.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Telaglenastat,1TMS,isomer #1	C[Si](C)(C)N(C(=O)CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(CCCCC2=NN=C(NC(=O)CC3=CC=CC=N3)S2)N=N1	4327.3	Semi standard non polar	33892256
Telaglenastat,1TMS,isomer #1	C[Si](C)(C)N(C(=O)CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(CCCCC2=NN=C(NC(=O)CC3=CC=CC=N3)S2)N=N1	3500.5	Standard non polar	33892256
Telaglenastat,1TMS,isomer #1	C[Si](C)(C)N(C(=O)CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(CCCCC2=NN=C(NC(=O)CC3=CC=CC=N3)S2)N=N1	5920.1	Standard polar	33892256
Telaglenastat,1TMS,isomer #2	C[Si](C)(C)N(C(=O)CC1=CC=CC=N1)C1=NN=C(CCCCC2=CC=C(NC(=O)CC3=CC=CC(OC(F)(F)F)=C3)N=N2)S1	4239.9	Semi standard non polar	33892256
Telaglenastat,1TMS,isomer #2	C[Si](C)(C)N(C(=O)CC1=CC=CC=N1)C1=NN=C(CCCCC2=CC=C(NC(=O)CC3=CC=CC(OC(F)(F)F)=C3)N=N2)S1	3641.8	Standard non polar	33892256
Telaglenastat,1TMS,isomer #2	C[Si](C)(C)N(C(=O)CC1=CC=CC=N1)C1=NN=C(CCCCC2=CC=C(NC(=O)CC3=CC=CC(OC(F)(F)F)=C3)N=N2)S1	5932.1	Standard polar	33892256
Telaglenastat,2TMS,isomer #1	C[Si](C)(C)N(C(=O)CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(CCCCC2=NN=C(N(C(=O)CC3=CC=CC=N3)[Si](C)(C)C)S2)N=N1	4077.5	Semi standard non polar	33892256
Telaglenastat,2TMS,isomer #1	C[Si](C)(C)N(C(=O)CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(CCCCC2=NN=C(N(C(=O)CC3=CC=CC=N3)[Si](C)(C)C)S2)N=N1	3489.7	Standard non polar	33892256
Telaglenastat,2TMS,isomer #1	C[Si](C)(C)N(C(=O)CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(CCCCC2=NN=C(N(C(=O)CC3=CC=CC=N3)[Si](C)(C)C)S2)N=N1	5178.1	Standard polar	33892256
Telaglenastat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(CCCCC2=NN=C(NC(=O)CC3=CC=CC=N3)S2)N=N1	4490.0	Semi standard non polar	33892256
Telaglenastat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(CCCCC2=NN=C(NC(=O)CC3=CC=CC=N3)S2)N=N1	3609.7	Standard non polar	33892256
Telaglenastat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(CCCCC2=NN=C(NC(=O)CC3=CC=CC=N3)S2)N=N1	5897.6	Standard polar	33892256
Telaglenastat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=CC=N1)C1=NN=C(CCCCC2=CC=C(NC(=O)CC3=CC=CC(OC(F)(F)F)=C3)N=N2)S1	4405.3	Semi standard non polar	33892256
Telaglenastat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=CC=N1)C1=NN=C(CCCCC2=CC=C(NC(=O)CC3=CC=CC(OC(F)(F)F)=C3)N=N2)S1	3774.0	Standard non polar	33892256
Telaglenastat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=CC=N1)C1=NN=C(CCCCC2=CC=C(NC(=O)CC3=CC=CC(OC(F)(F)F)=C3)N=N2)S1	5885.7	Standard polar	33892256
Telaglenastat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(CCCCC2=NN=C(N(C(=O)CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)S2)N=N1	4332.9	Semi standard non polar	33892256
Telaglenastat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(CCCCC2=NN=C(N(C(=O)CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)S2)N=N1	3769.8	Standard non polar	33892256
Telaglenastat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(CCCCC2=NN=C(N(C(=O)CC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)S2)N=N1	5183.7	Standard polar	33892256

Spectra

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

34959639

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71577426

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 Telaglenastat (HMDB0249712)

MOL for HMDB0249712 (Telaglenastat)

3D MOL for HMDB0249712 (Telaglenastat)

3D SDF for HMDB0249712 (Telaglenastat)

3D-SDF for HMDB0249712 (Telaglenastat)

PDB for HMDB0249712 (Telaglenastat)

3D PDB for HMDB0249712 (Telaglenastat)

SMILES for HMDB0249712 (Telaglenastat)

INCHI for HMDB0249712 (Telaglenastat)

Structure for HMDB0249712 (Telaglenastat)

3D Structure for HMDB0249712 (Telaglenastat)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized