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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:33:55 UTC

Update Date

2021-09-26 23:07:08 UTC

HMDB ID

HMDB0253717

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Israpafant

Description

Israpafant belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms. Based on a literature review a significant number of articles have been published on Israpafant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Israpafant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Israpafant 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

  Mrv1572004221603012D          

 34 38  0  0  0  0            999 V2000
    8.4644   -5.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424   -3.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -4.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -2.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385   -4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294   -3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514   -4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8194   -4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -3.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064   -4.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.1363    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    0.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -0.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -1.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  2  0  0  0  0
 23  7  2  0  0  0  0
 24 16  1  0  0  0  0
 25  8  2  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 18  1  0  0  0  0
 28 24  2  0  0  0  0
 29 25  1  0  0  0  0
 30 18  1  0  0  0  0
 30 26  2  0  0  0  0
 31 19  2  0  0  0  0
 32 27  2  0  0  0  0
 32 31  1  0  0  0  0
 33 19  1  0  0  0  0
 33 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 22  1  0  0  0  0
 34 28  1  0  0  0  0
M  END

HMDB0253717
     RDKit          3D
Israpafant
 63 67  0  0  0  0  0  0  0  0999 V2000
   -3.2540   -4.2911    2.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840   -3.8722    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410   -4.4515    0.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -3.6761   -0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832   -2.6273   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077   -2.7633    0.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -1.8454    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   -2.2298    1.0156 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -0.6661    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -0.2409    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -0.4024   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    0.0171   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -0.8901    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -0.4960    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    0.8114    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    1.1997    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911    1.0604   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773   -0.3539   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950    1.5744   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    1.7380   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    1.3334   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    0.1008    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704   -0.4936    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    0.2456    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    1.6221    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    2.2707    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    3.6227    1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8342    4.3190    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7107    3.6931    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070    2.3585   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6617    1.6196   -1.1530 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327   -0.1993   -0.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059   -1.5296   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8166   -1.6591   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993   -4.9310    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -4.7637    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -3.3669    2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    0.8226    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -0.8163    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -1.5053   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    0.1231   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419   -1.9012    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641   -1.2259    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    0.5935    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8999    2.2842    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    1.7022   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652   -0.3905   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -1.1064   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -0.5306   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9217    2.6171   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5905    0.9692   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4552    1.6256   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822    2.7741   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    2.0369   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    1.1761    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    1.7338    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    4.0935    2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909    5.3837    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5504    4.2460   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -1.5398   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -1.0919   -2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6595   -1.1989   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903   -2.7119   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  2  0
  9 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 24 32  2  0
 32 33  1  0
 33 34  1  0
  6  2  1  0
 23  7  2  0
 30 25  1  0
 33  5  1  0
 21 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 33 60  1  0
 34 61  1  0
 34 62  1  0
 34 63  1  0
M  END

  Mrv1572004221603012D          

 34 38  0  0  0  0            999 V2000
    8.4644   -5.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424   -3.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -4.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -2.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385   -4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294   -3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514   -4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8194   -4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -3.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064   -4.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.1363    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    0.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -0.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -1.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  2  0  0  0  0
 23  7  2  0  0  0  0
 24 16  1  0  0  0  0
 25  8  2  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 18  1  0  0  0  0
 28 24  2  0  0  0  0
 29 25  1  0  0  0  0
 30 18  1  0  0  0  0
 30 26  2  0  0  0  0
 31 19  2  0  0  0  0
 32 27  2  0  0  0  0
 32 31  1  0  0  0  0
 33 19  1  0  0  0  0
 33 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 22  1  0  0  0  0
 34 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253717

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1=CC=C(CCC2=CC3=C(S2)N2C(C)=NN=C2C(C)N=C3C2=CC=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3

> <INCHI_KEY>
RMSWMRJVUJSDGN-UHFFFAOYSA-N

> <FORMULA>
C28H29ClN4S

> <MOLECULAR_WEIGHT>
489.08

> <EXACT_MASS>
488.1801458

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
55.26228151592187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(2-chlorophenyl)-9,13-dimethyl-4-{2-[4-(2-methylpropyl)phenyl]ethyl}-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaene

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
7.896734518333335

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.70569197299486

> <JCHEM_PKA_STRONGEST_BASIC>
4.5267591809579795

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
152.70669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(2-chlorophenyl)-9,13-dimethyl-4-{2-[4-(2-methylpropyl)phenyl]ethyl}-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253717
     RDKit          3D
Israpafant
 63 67  0  0  0  0  0  0  0  0999 V2000
   -3.2540   -4.2911    2.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840   -3.8722    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410   -4.4515    0.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -3.6761   -0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832   -2.6273   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077   -2.7633    0.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -1.8454    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   -2.2298    1.0156 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -0.6661    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -0.2409    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -0.4024   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    0.0171   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -0.8901    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -0.4960    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    0.8114    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    1.1997    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911    1.0604   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773   -0.3539   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950    1.5744   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    1.7380   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    1.3334   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    0.1008    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704   -0.4936    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    0.2456    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    1.6221    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    2.2707    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    3.6227    1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8342    4.3190    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7107    3.6931    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070    2.3585   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6617    1.6196   -1.1530 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327   -0.1993   -0.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059   -1.5296   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8166   -1.6591   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993   -4.9310    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -4.7637    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -3.3669    2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    0.8226    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -0.8163    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -1.5053   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    0.1231   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419   -1.9012    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641   -1.2259    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    0.5935    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8999    2.2842    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    1.7022   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652   -0.3905   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -1.1064   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -0.5306   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9217    2.6171   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5905    0.9692   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4552    1.6256   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822    2.7741   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    2.0369   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    1.1761    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    1.7338    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    4.0935    2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909    5.3837    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5504    4.2460   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -1.5398   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -1.0919   -2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6595   -1.1989   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903   -2.7119   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  2  0
  9 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 24 32  2  0
 32 33  1  0
 33 34  1  0
  6  2  1  0
 23  7  2  0
 30 25  1  0
 33  5  1  0
 21 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 33 60  1  0
 34 61  1  0
 34 62  1  0
 34 63  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      15.800  -9.360   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.826  -6.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.678   1.902   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.192  -4.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.498   2.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.269   3.823   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.294   1.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.835   4.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.321  -7.605   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.984  -5.519   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.525  -8.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.188  -6.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.347  -5.122   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.576  -3.599   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.163  -8.963   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.441  -1.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.596  -8.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.882   0.942   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.651  -3.049   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.551  -6.082   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.959  -8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.372  -2.639   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.861   1.902   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.999  -0.559   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.631   3.425   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.657   0.942   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.539  -0.559   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.039  -1.763   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0       5.198   3.988   0.000  0.00  0.00          Cl+0
HETATM   30  N   UNK     0       4.269   1.610   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       1.166  -2.639   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       1.097  -1.100   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       3.499  -1.763   0.000  0.00  0.00           N+0
HETATM   34  S   UNK     0       5.888  -3.049   0.000  0.00  0.00           S+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   23                                                       
CONECT    8    6   25                                                       
CONECT    9   11   20                                                       
CONECT   10   12   20                                                       
CONECT   11    9   21                                                       
CONECT   12   10   21                                                       
CONECT   13   14   20                                                       
CONECT   14   13   22                                                       
CONECT   15   17   21                                                       
CONECT   16   22   24                                                       
CONECT   17    1    2   15                                                  
CONECT   18    3   27   30                                                  
CONECT   19    4   31   33                                                  
CONECT   20    9   10   13                                                  
CONECT   21   11   12   15                                                  
CONECT   22   14   16   34                                                  
CONECT   23    7   25   26                                                  
CONECT   24   16   26   28                                                  
CONECT   25    8   23   29                                                  
CONECT   26   23   24   30                                                  
CONECT   27   18   32   33                                                  
CONECT   28   24   33   34                                                  
CONECT   29   25                                                            
CONECT   30   18   26                                                       
CONECT   31   19   32                                                       
CONECT   32   27   31                                                       
CONECT   33   19   27   28                                                  
CONECT   34   22   28                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0253717
HETATM    1  C1  UNL     1      -3.254  -4.291   2.238  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.284  -3.872   1.257  1.00  0.00           C  
HETATM    3  N1  UNL     1      -5.441  -4.452   0.874  1.00  0.00           N  
HETATM    4  N2  UNL     1      -6.026  -3.676  -0.069  1.00  0.00           N  
HETATM    5  C3  UNL     1      -5.283  -2.627  -0.298  1.00  0.00           C  
HETATM    6  N3  UNL     1      -4.208  -2.763   0.532  1.00  0.00           N  
HETATM    7  C4  UNL     1      -3.098  -1.845   0.635  1.00  0.00           C  
HETATM    8  S1  UNL     1      -1.490  -2.230   1.016  1.00  0.00           S  
HETATM    9  C5  UNL     1      -0.799  -0.666   0.822  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.636  -0.241   1.004  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.332  -0.402  -0.345  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.745   0.017  -0.163  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.713  -0.890   0.208  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.045  -0.496   0.379  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.415   0.811   0.181  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.822   1.200   0.368  1.00  0.00           C  
HETATM   17  C13 UNL     1       7.591   1.060  -0.926  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.577  -0.354  -1.445  1.00  0.00           C  
HETATM   19  C15 UNL     1       8.995   1.574  -0.748  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.473   1.738  -0.189  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.145   1.333  -0.358  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.875   0.101   0.463  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.070  -0.494   0.367  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.322   0.246   0.033  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.461   1.622   0.505  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.620   2.271   1.347  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.790   3.623   1.651  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.834   4.319   1.090  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.711   3.693   0.233  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.507   2.358  -0.043  1.00  0.00           C  
HETATM   31 CL1  UNL     1      -6.662   1.620  -1.153  1.00  0.00          CL  
HETATM   32  N4  UNL     1      -5.333  -0.199  -0.649  1.00  0.00           N  
HETATM   33  C27 UNL     1      -5.506  -1.530  -1.253  1.00  0.00           C  
HETATM   34  C28 UNL     1      -6.817  -1.659  -1.950  1.00  0.00           C  
HETATM   35  H1  UNL     1      -3.699  -4.931   3.022  1.00  0.00           H  
HETATM   36  H2  UNL     1      -2.370  -4.764   1.758  1.00  0.00           H  
HETATM   37  H3  UNL     1      -2.915  -3.367   2.792  1.00  0.00           H  
HETATM   38  H4  UNL     1       0.697   0.823   1.270  1.00  0.00           H  
HETATM   39  H5  UNL     1       1.125  -0.816   1.787  1.00  0.00           H  
HETATM   40  H6  UNL     1       1.357  -1.505  -0.581  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.810   0.123  -1.142  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.442  -1.901   0.364  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.764  -1.226   0.666  1.00  0.00           H  
HETATM   44  H10 UNL     1       7.307   0.593   1.173  1.00  0.00           H  
HETATM   45  H11 UNL     1       6.900   2.284   0.654  1.00  0.00           H  
HETATM   46  H12 UNL     1       7.090   1.702  -1.677  1.00  0.00           H  
HETATM   47  H13 UNL     1       8.265  -0.390  -2.315  1.00  0.00           H  
HETATM   48  H14 UNL     1       7.819  -1.106  -0.677  1.00  0.00           H  
HETATM   49  H15 UNL     1       6.555  -0.531  -1.875  1.00  0.00           H  
HETATM   50  H16 UNL     1       8.922   2.617  -0.396  1.00  0.00           H  
HETATM   51  H17 UNL     1       9.591   0.969  -0.060  1.00  0.00           H  
HETATM   52  H18 UNL     1       9.455   1.626  -1.771  1.00  0.00           H  
HETATM   53  H19 UNL     1       4.682   2.774  -0.362  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.384   2.037  -0.647  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.695   1.176   0.220  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.833   1.734   1.860  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.083   4.094   2.332  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.991   5.384   1.312  1.00  0.00           H  
HETATM   59  H25 UNL     1      -6.550   4.246  -0.219  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.721  -1.540  -2.073  1.00  0.00           H  
HETATM   61  H27 UNL     1      -6.758  -1.092  -2.913  1.00  0.00           H  
HETATM   62  H28 UNL     1      -7.659  -1.199  -1.395  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.990  -2.712  -2.201  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    6
CONECT    3    4
CONECT    4    5    5
CONECT    5    6   33
CONECT    6    7
CONECT    7    8   23   23
CONECT    8    9
CONECT    9   10   22   22
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   13   21
CONECT   13   14   42
CONECT   14   15   15   43
CONECT   15   16   20
CONECT   16   17   44   45
CONECT   17   18   19   46
CONECT   18   47   48   49
CONECT   19   50   51   52
CONECT   20   21   21   53
CONECT   21   54
CONECT   22   23   55
CONECT   23   24
CONECT   24   25   32   32
CONECT   25   26   26   30
CONECT   26   27   56
CONECT   27   28   28   57
CONECT   28   29   58
CONECT   29   30   30   59
CONECT   30   31
CONECT   32   33
CONECT   33   34   60
CONECT   34   61   62   63
END

HMDB0253717
     RDKit          3D
Israpafant
 63 67  0  0  0  0  0  0  0  0999 V2000
   -3.2540   -4.2911    2.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840   -3.8722    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410   -4.4515    0.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -3.6761   -0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832   -2.6273   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077   -2.7633    0.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -1.8454    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   -2.2298    1.0156 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -0.6661    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -0.2409    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -0.4024   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    0.0171   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -0.8901    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -0.4960    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    0.8114    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215    1.1997    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911    1.0604   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773   -0.3539   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950    1.5744   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    1.7380   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    1.3334   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    0.1008    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704   -0.4936    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    0.2456    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    1.6221    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    2.2707    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    3.6227    1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8342    4.3190    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7107    3.6931    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070    2.3585   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6617    1.6196   -1.1530 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327   -0.1993   -0.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059   -1.5296   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8166   -1.6591   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993   -4.9310    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -4.7637    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -3.3669    2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    0.8226    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -0.8163    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -1.5053   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    0.1231   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419   -1.9012    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641   -1.2259    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    0.5935    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8999    2.2842    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    1.7022   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652   -0.3905   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -1.1064   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -0.5306   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9217    2.6171   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5905    0.9692   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4552    1.6256   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822    2.7741   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    2.0369   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    1.1761    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    1.7338    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    4.0935    2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909    5.3837    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5504    4.2460   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -1.5398   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -1.0919   -2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6595   -1.1989   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903   -2.7119   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  2  0
  9 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 24 32  2  0
 32 33  1  0
 33 34  1  0
  6  2  1  0
 23  7  2  0
 30 25  1  0
 33  5  1  0
 21 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 33 60  1  0
 34 61  1  0
 34 62  1  0
 34 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2-Chlorophenyl)-2-(2-(4-isobutylphenyl)ethyl)-6,9-dimethyl-6H-thieno(3,2-F)(1,2,4)triazolo(4,3-a)(1,4)diazepine	HMDB

Chemical Formula

C₂₈H₂₉ClN₄S

Average Molecular Weight

489.08

Monoisotopic Molecular Weight

488.1801458

IUPAC Name

7-(2-chlorophenyl)-9,13-dimethyl-4-{2-[4-(2-methylpropyl)phenyl]ethyl}-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaene

Traditional Name

7-(2-chlorophenyl)-9,13-dimethyl-4-{2-[4-(2-methylpropyl)phenyl]ethyl}-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaene

CAS Registry Number

Not Available

SMILES

CC(C)CC1=CC=C(CCC2=CC3=C(S2)N2C(C)=NN=C2C(C)N=C3C2=CC=CC=C2Cl)C=C1

InChI Identifier

InChI=1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3

InChI Key

RMSWMRJVUJSDGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienodiazepines

Sub Class

Not Available

Direct Parent

Thienodiazepines

Alternative Parents

Substituents

Thieno-para-diazepine
Phenylpropane
2,3,5-trisubstituted thiophene
Para-diazepine
Chlorobenzene
Halobenzene
Aryl halide
Benzenoid
Monocyclic benzene moiety
Aryl chloride
Heteroaromatic compound
Azole
1,2,4-triazole
Thiophene
Ketimine
Organic 1,3-dipolar compound
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organochloride
Organohalogen compound
Imine
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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 (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	5.76	ALOGPS
logP	7.9	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	16.71	ChemAxon
pKa (Strongest Basic)	4.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.71 m³·mol⁻¹	ChemAxon
Polarizability	55.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	213.313	30932474
DeepCCS	[M-H]-	210.917	30932474
DeepCCS	[M-2H]-	243.8	30932474
DeepCCS	[M+Na]+	219.225	30932474
AllCCS	[M+H]+	223.2	32859911
AllCCS	[M+H-H2O]+	221.1	32859911
AllCCS	[M+NH4]+	225.2	32859911
AllCCS	[M+Na]+	225.7	32859911
AllCCS	[M-H]-	209.7	32859911
AllCCS	[M+Na-2H]-	210.5	32859911
AllCCS	[M+HCOO]-	211.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Israpafant	CC(C)CC1=CC=C(CCC2=CC3=C(S2)N2C(C)=NN=C2C(C)N=C3C2=CC=CC=C2Cl)C=C1	4716.0	Standard polar	33892256
Israpafant	CC(C)CC1=CC=C(CCC2=CC3=C(S2)N2C(C)=NN=C2C(C)N=C3C2=CC=CC=C2Cl)C=C1	3972.9	Standard non polar	33892256
Israpafant	CC(C)CC1=CC=C(CCC2=CC3=C(S2)N2C(C)=NN=C2C(C)N=C3C2=CC=CC=C2Cl)C=C1	3983.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Israpafant GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9602600000-a7dfba49ef684a7ca7a5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Israpafant GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Israpafant 10V, Positive-QTOF	splash10-000i-0022900000-f0578f72f5711a3c31f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Israpafant 20V, Positive-QTOF	splash10-03dr-1901200000-c6f68be13a58f04ba613	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Israpafant 40V, Positive-QTOF	splash10-08g0-2921100000-a38b43bbcdd0d7fa9d8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Israpafant 10V, Negative-QTOF	splash10-000i-0000900000-94af3b4780f01e5dbd07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Israpafant 20V, Negative-QTOF	splash10-0002-0191100000-4540859c608407687a5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Israpafant 40V, Negative-QTOF	splash10-00e9-6369400000-be8d6ca54ba6c0fe10fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Israpafant 10V, Negative-QTOF	splash10-000i-0000900000-d33c50a12c619036870c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Israpafant 20V, Negative-QTOF	splash10-0019-4000900000-c8269e00ee52b7c30a50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Israpafant 40V, Negative-QTOF	splash10-003r-7119400000-2edc6347b719dd28fe75	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Israpafant 10V, Positive-QTOF	splash10-000i-0000900000-faffabfc4c4b683e536f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Israpafant 20V, Positive-QTOF	splash10-000i-1000900000-a2c2309953ac93c223a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Israpafant 40V, Positive-QTOF	splash10-0006-8402900000-6391d61a3ab878cd4365	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

106467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Israpafant

METLIN ID

Not Available

PubChem Compound

119175

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 Israpafant (HMDB0253717)

MOL for HMDB0253717 (Israpafant)

3D MOL for HMDB0253717 (Israpafant)

3D SDF for HMDB0253717 (Israpafant)

3D-SDF for HMDB0253717 (Israpafant)

PDB for HMDB0253717 (Israpafant)

3D PDB for HMDB0253717 (Israpafant)

SMILES for HMDB0253717 (Israpafant)

INCHI for HMDB0253717 (Israpafant)

Structure for HMDB0253717 (Israpafant)

3D Structure for HMDB0253717 (Israpafant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra