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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:05:17 UTC

Update Date

2021-09-26 23:02:39 UTC

HMDB ID

HMDB0250931

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Defactinib

Description

Defactinib belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Based on a literature review very few articles have been published on Defactinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Defactinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Defactinib 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


  Mrv1652310201623492D          

 35 37  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -9.7895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -8.3605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 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
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END

HMDB0250931
     RDKit          3D
Defactinib
 56 58  0  0  0  0  0  0  0  0999 V2000
    9.9402   -1.3404   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5649   -0.9607   -0.4971 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215   -1.8049   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185   -2.8863   -1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -1.4855   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010   -0.3359   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381   -0.0329   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -0.8721   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -0.6284   -0.3447 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    0.4213    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    1.3381    1.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116    2.3448    1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    2.4461    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    3.5588    2.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    4.3425    3.0229 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    4.3208    1.5431 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    3.0859    3.4618 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    1.5154    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    1.6118    1.0783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.5979    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.8983    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    2.0079    1.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    2.3777    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8177    1.5729    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4767    0.4850    0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755    0.0854   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605   -1.1046   -0.7365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -1.7744   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4038   -1.9152   -1.3304 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.2887   -0.8970   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704   -2.1069   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1005   -3.2704   -1.8538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    0.5289    0.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -2.0428   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -2.3341   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9639   -2.4647   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028   -0.8504    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2989   -1.1408   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943   -0.0567   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    0.3686    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    0.8944    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -1.2990   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    3.1061    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    2.3752    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    0.8066   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.4028    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575    3.2569    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8647    1.8634    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -2.6328   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -2.3717   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -1.1945   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1729   -0.4400   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6405   -0.0596   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6422   -1.5162   -3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -2.7362   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817   -3.2528   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
 18 33  2  0
  8 34  1  0
 34 35  2  0
 35  5  1  0
 33 10  1  0
 26 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 12 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
 24 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 30 52  1  0
 30 53  1  0
 30 54  1  0
 34 55  1  0
 35 56  1  0
M  END


  Mrv1652310201623492D          

 35 37  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -9.7895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -8.3605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 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
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250931

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C1=CC=C(NC2=NC=C(C(NCC3=C(N=CC=N3)N(C)S(C)(=O)=O)=N2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)

> <INCHI_KEY>
FWLMVFUGMHIOAA-UHFFFAOYSA-N

> <FORMULA>
C20H21F3N8O3S

> <MOLECULAR_WEIGHT>
510.5

> <EXACT_MASS>
510.140942231

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.05486672746756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-4-{[4-({[3-(N-methylmethanesulfonamido)pyrazin-2-yl]methyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
0.7497206840000008

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.893058503386442

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.631270710415357

> <JCHEM_PKA_STRONGEST_BASIC>
4.033927316269392

> <JCHEM_POLAR_SURFACE_AREA>
142.1

> <JCHEM_REFRACTIVITY>
123.28059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-4-{[4-({[3-(N-methylmethanesulfonamido)pyrazin-2-yl]methyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250931
     RDKit          3D
Defactinib
 56 58  0  0  0  0  0  0  0  0999 V2000
    9.9402   -1.3404   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5649   -0.9607   -0.4971 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215   -1.8049   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185   -2.8863   -1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -1.4855   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010   -0.3359   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381   -0.0329   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -0.8721   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -0.6284   -0.3447 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    0.4213    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    1.3381    1.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116    2.3448    1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    2.4461    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    3.5588    2.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    4.3425    3.0229 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    4.3208    1.5431 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    3.0859    3.4618 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    1.5154    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    1.6118    1.0783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.5979    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.8983    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    2.0079    1.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    2.3777    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8177    1.5729    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4767    0.4850    0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755    0.0854   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605   -1.1046   -0.7365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -1.7744   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4038   -1.9152   -1.3304 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.2887   -0.8970   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704   -2.1069   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1005   -3.2704   -1.8538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    0.5289    0.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -2.0428   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -2.3341   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9639   -2.4647   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028   -0.8504    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2989   -1.1408   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943   -0.0567   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    0.3686    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    0.8944    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -1.2990   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    3.1061    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    2.3752    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    0.8066   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.4028    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575    3.2569    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8647    1.8634    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -2.6328   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -2.3717   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -1.1945   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1729   -0.4400   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6405   -0.0596   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6422   -1.5162   -3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -2.7362   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817   -3.2528   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
 18 33  2  0
  8 34  1  0
 34 35  2  0
 35  5  1  0
 33 10  1  0
 26 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 12 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
 24 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 30 52  1  0
 30 53  1  0
 30 54  1  0
 34 55  1  0
 35 56  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000 -13.860   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.667 -13.860   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.334 -16.170   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -2.667 -18.480   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.000 -23.100   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -2.667 -21.560   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       1.334 -20.790   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0       1.334 -19.250   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0       1.334 -17.710   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.874 -19.250   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.206 -19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   33  F   UNK     0      -6.668 -17.710   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0      -4.565 -18.274   0.000  0.00  0.00           F+0
HETATM   35  F   UNK     0      -6.105 -15.606   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   15   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0250931
HETATM    1  C1  UNL     1       9.940  -1.340  -0.694  1.00  0.00           C  
HETATM    2  N1  UNL     1       8.565  -0.961  -0.497  1.00  0.00           N  
HETATM    3  C2  UNL     1       7.521  -1.805  -0.957  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.818  -2.886  -1.537  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.117  -1.486  -0.793  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.701  -0.336  -0.172  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.338  -0.033  -0.016  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.377  -0.872  -0.477  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.995  -0.628  -0.345  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.372   0.421   0.357  1.00  0.00           C  
HETATM   11  N3  UNL     1       2.060   1.338   1.006  1.00  0.00           N  
HETATM   12  C8  UNL     1       1.512   2.345   1.680  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.151   2.446   1.711  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.535   3.559   2.452  1.00  0.00           C  
HETATM   15  F1  UNL     1       0.456   4.342   3.023  1.00  0.00           F  
HETATM   16  F2  UNL     1      -1.284   4.321   1.543  1.00  0.00           F  
HETATM   17  F3  UNL     1      -1.335   3.086   3.462  1.00  0.00           F  
HETATM   18  C11 UNL     1      -0.615   1.515   1.051  1.00  0.00           C  
HETATM   19  N4  UNL     1      -2.032   1.612   1.078  1.00  0.00           N  
HETATM   20  C12 UNL     1      -2.799   0.598   0.361  1.00  0.00           C  
HETATM   21  C13 UNL     1      -4.224   0.898   0.532  1.00  0.00           C  
HETATM   22  N5  UNL     1      -4.562   2.008   1.212  1.00  0.00           N  
HETATM   23  C14 UNL     1      -5.844   2.378   1.388  1.00  0.00           C  
HETATM   24  C15 UNL     1      -6.818   1.573   0.840  1.00  0.00           C  
HETATM   25  N6  UNL     1      -6.477   0.485   0.174  1.00  0.00           N  
HETATM   26  C16 UNL     1      -5.175   0.085  -0.018  1.00  0.00           C  
HETATM   27  N7  UNL     1      -4.960  -1.105  -0.736  1.00  0.00           N  
HETATM   28  C17 UNL     1      -3.733  -1.774  -1.045  1.00  0.00           C  
HETATM   29  S1  UNL     1      -6.404  -1.915  -1.330  1.00  0.00           S  
HETATM   30  C18 UNL     1      -7.289  -0.897  -2.454  1.00  0.00           C  
HETATM   31  O2  UNL     1      -7.270  -2.107  -0.094  1.00  0.00           O  
HETATM   32  O3  UNL     1      -6.100  -3.270  -1.854  1.00  0.00           O  
HETATM   33  N8  UNL     1       0.012   0.529   0.392  1.00  0.00           N  
HETATM   34  C19 UNL     1       3.818  -2.043  -1.110  1.00  0.00           C  
HETATM   35  C20 UNL     1       5.145  -2.334  -1.259  1.00  0.00           C  
HETATM   36  H1  UNL     1       9.964  -2.465  -0.595  1.00  0.00           H  
HETATM   37  H2  UNL     1      10.603  -0.850   0.021  1.00  0.00           H  
HETATM   38  H3  UNL     1      10.299  -1.141  -1.729  1.00  0.00           H  
HETATM   39  H4  UNL     1       8.394  -0.057  -0.012  1.00  0.00           H  
HETATM   40  H5  UNL     1       6.437   0.369   0.214  1.00  0.00           H  
HETATM   41  H6  UNL     1       4.134   0.894   0.480  1.00  0.00           H  
HETATM   42  H7  UNL     1       1.303  -1.299  -0.821  1.00  0.00           H  
HETATM   43  H8  UNL     1       2.075   3.106   2.218  1.00  0.00           H  
HETATM   44  H9  UNL     1      -2.487   2.375   1.591  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.544   0.807  -0.728  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.469  -0.403   0.594  1.00  0.00           H  
HETATM   47  H12 UNL     1      -6.158   3.257   1.925  1.00  0.00           H  
HETATM   48  H13 UNL     1      -7.865   1.863   0.976  1.00  0.00           H  
HETATM   49  H14 UNL     1      -3.941  -2.633  -1.787  1.00  0.00           H  
HETATM   50  H15 UNL     1      -3.320  -2.372  -0.174  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.976  -1.195  -1.584  1.00  0.00           H  
HETATM   52  H17 UNL     1      -8.173  -0.440  -1.979  1.00  0.00           H  
HETATM   53  H18 UNL     1      -6.640  -0.060  -2.833  1.00  0.00           H  
HETATM   54  H19 UNL     1      -7.642  -1.516  -3.299  1.00  0.00           H  
HETATM   55  H20 UNL     1       3.084  -2.736  -1.490  1.00  0.00           H  
HETATM   56  H21 UNL     1       5.482  -3.253  -1.756  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39
CONECT    3    4    4    5
CONECT    5    6    6   35
CONECT    6    7   40
CONECT    7    8    8   41
CONECT    8    9   34
CONECT    9   10   42
CONECT   10   11   11   33
CONECT   11   12
CONECT   12   13   13   43
CONECT   13   14   18
CONECT   14   15   16   17
CONECT   18   19   33   33
CONECT   19   20   44
CONECT   20   21   45   46
CONECT   21   22   22   26
CONECT   22   23
CONECT   23   24   24   47
CONECT   24   25   48
CONECT   25   26   26
CONECT   26   27
CONECT   27   28   29
CONECT   28   49   50   51
CONECT   29   30   31   31   32
CONECT   29   32
CONECT   30   52   53   54
CONECT   34   35   35   55
CONECT   35   56
END

HMDB0250931
     RDKit          3D
Defactinib
 56 58  0  0  0  0  0  0  0  0999 V2000
    9.9402   -1.3404   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5649   -0.9607   -0.4971 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215   -1.8049   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185   -2.8863   -1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -1.4855   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010   -0.3359   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381   -0.0329   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -0.8721   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -0.6284   -0.3447 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    0.4213    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    1.3381    1.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116    2.3448    1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    2.4461    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    3.5588    2.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    4.3425    3.0229 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    4.3208    1.5431 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    3.0859    3.4618 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    1.5154    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    1.6118    1.0783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.5979    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.8983    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    2.0079    1.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    2.3777    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8177    1.5729    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4767    0.4850    0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755    0.0854   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605   -1.1046   -0.7365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -1.7744   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4038   -1.9152   -1.3304 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.2887   -0.8970   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704   -2.1069   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1005   -3.2704   -1.8538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    0.5289    0.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -2.0428   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -2.3341   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9639   -2.4647   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028   -0.8504    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2989   -1.1408   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943   -0.0567   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    0.3686    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    0.8944    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -1.2990   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    3.1061    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    2.3752    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    0.8066   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.4028    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575    3.2569    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8647    1.8634    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -2.6328   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -2.3717   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -1.1945   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1729   -0.4400   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6405   -0.0596   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6422   -1.5162   -3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -2.7362   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817   -3.2528   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
 18 33  2  0
  8 34  1  0
 34 35  2  0
 35  5  1  0
 33 10  1  0
 26 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 12 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
 24 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 30 52  1  0
 30 53  1  0
 30 54  1  0
 34 55  1  0
 35 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
PF-04554878VS-6063DEFACTINIB	ChEMBL
N-Methyl-4-((4-(((3-methyl(methylsulfonyl)aminopyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide	MeSH

Chemical Formula

C₂₀H₂₁F₃N₈O₃S

Average Molecular Weight

510.5

Monoisotopic Molecular Weight

510.140942231

IUPAC Name

N-methyl-4-{[4-({[3-(N-methylmethanesulfonamido)pyrazin-2-yl]methyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide

Traditional Name

N-methyl-4-{[4-({[3-(N-methylmethanesulfonamido)pyrazin-2-yl]methyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide

CAS Registry Number

Not Available

SMILES

CNC(=O)C1=CC=C(NC2=NC=C(C(NCC3=C(N=CC=N3)N(C)S(C)(=O)=O)=N2)C(F)(F)F)C=C1

InChI Identifier

InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)

InChI Key

FWLMVFUGMHIOAA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Benzoyl
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Aminopyrimidine
Organic sulfonic acid amide
Organosulfonic acid amide
Pyrazine
Pyrimidine
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Secondary amine
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Alkyl halide
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.39	ALOGPS
logP	0.75	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.63	ChemAxon
pKa (Strongest Basic)	4.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	123.28 m³·mol⁻¹	ChemAxon
Polarizability	46.05 Å³	ChemAxon
Number of Rings	3	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]+	204.732	30932474
DeepCCS	[M-H]-	202.336	30932474
DeepCCS	[M-2H]-	235.219	30932474
DeepCCS	[M+Na]+	211.285	30932474
AllCCS	[M+H]+	214.2	32859911
AllCCS	[M+H-H2O]+	212.4	32859911
AllCCS	[M+NH4]+	215.8	32859911
AllCCS	[M+Na]+	216.3	32859911
AllCCS	[M-H]-	205.7	32859911
AllCCS	[M+Na-2H]-	206.5	32859911
AllCCS	[M+HCOO]-	207.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Defactinib	CNC(=O)C1=CC=C(NC2=NC=C(C(NCC3=C(N=CC=N3)N(C)S(C)(=O)=O)=N2)C(F)(F)F)C=C1	5453.3	Standard polar	33892256
Defactinib	CNC(=O)C1=CC=C(NC2=NC=C(C(NCC3=C(N=CC=N3)N(C)S(C)(=O)=O)=N2)C(F)(F)F)C=C1	4097.3	Standard non polar	33892256
Defactinib	CNC(=O)C1=CC=C(NC2=NC=C(C(NCC3=C(N=CC=N3)N(C)S(C)(=O)=O)=N2)C(F)(F)F)C=C1	4116.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Defactinib,1TMS,isomer #1	CN(C(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)C=C1)[Si](C)(C)C	3803.5	Semi standard non polar	33892256
Defactinib,1TMS,isomer #1	CN(C(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)C=C1)[Si](C)(C)C	3821.3	Standard non polar	33892256
Defactinib,1TMS,isomer #1	CN(C(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)C=C1)[Si](C)(C)C	5517.6	Standard polar	33892256
Defactinib,1TMS,isomer #2	CNC(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)[Si](C)(C)C)C=C1	3786.5	Semi standard non polar	33892256
Defactinib,1TMS,isomer #2	CNC(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)[Si](C)(C)C)C=C1	3749.0	Standard non polar	33892256
Defactinib,1TMS,isomer #2	CNC(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)[Si](C)(C)C)C=C1	5334.7	Standard polar	33892256
Defactinib,1TMS,isomer #3	CNC(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C)=N2)C=C1	3830.6	Semi standard non polar	33892256
Defactinib,1TMS,isomer #3	CNC(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C)=N2)C=C1	3869.1	Standard non polar	33892256
Defactinib,1TMS,isomer #3	CNC(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C)=N2)C=C1	5412.6	Standard polar	33892256
Defactinib,2TMS,isomer #1	CN(C(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3663.9	Semi standard non polar	33892256
Defactinib,2TMS,isomer #1	CN(C(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3845.5	Standard non polar	33892256
Defactinib,2TMS,isomer #1	CN(C(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4932.7	Standard polar	33892256
Defactinib,2TMS,isomer #2	CN(C(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C)=N2)C=C1)[Si](C)(C)C	3690.7	Semi standard non polar	33892256
Defactinib,2TMS,isomer #2	CN(C(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C)=N2)C=C1)[Si](C)(C)C	3964.9	Standard non polar	33892256
Defactinib,2TMS,isomer #2	CN(C(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C)=N2)C=C1)[Si](C)(C)C	5020.9	Standard polar	33892256
Defactinib,2TMS,isomer #3	CNC(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C)=N2)[Si](C)(C)C)C=C1	3712.4	Semi standard non polar	33892256
Defactinib,2TMS,isomer #3	CNC(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C)=N2)[Si](C)(C)C)C=C1	3876.3	Standard non polar	33892256
Defactinib,2TMS,isomer #3	CNC(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C)=N2)[Si](C)(C)C)C=C1	4796.9	Standard polar	33892256
Defactinib,3TMS,isomer #1	CN(C(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C)=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3623.8	Semi standard non polar	33892256
Defactinib,3TMS,isomer #1	CN(C(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C)=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3983.6	Standard non polar	33892256
Defactinib,3TMS,isomer #1	CN(C(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C)=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4482.2	Standard polar	33892256
Defactinib,1TBDMS,isomer #1	CN(C(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)C=C1)[Si](C)(C)C(C)(C)C	4016.3	Semi standard non polar	33892256
Defactinib,1TBDMS,isomer #1	CN(C(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)C=C1)[Si](C)(C)C(C)(C)C	4053.0	Standard non polar	33892256
Defactinib,1TBDMS,isomer #1	CN(C(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)C=C1)[Si](C)(C)C(C)(C)C	5543.6	Standard polar	33892256
Defactinib,1TBDMS,isomer #2	CNC(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)[Si](C)(C)C(C)(C)C)C=C1	3968.2	Semi standard non polar	33892256
Defactinib,1TBDMS,isomer #2	CNC(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)[Si](C)(C)C(C)(C)C)C=C1	3971.9	Standard non polar	33892256
Defactinib,1TBDMS,isomer #2	CNC(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)[Si](C)(C)C(C)(C)C)C=C1	5279.2	Standard polar	33892256
Defactinib,1TBDMS,isomer #3	CNC(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C(C)(C)C)=N2)C=C1	3999.7	Semi standard non polar	33892256
Defactinib,1TBDMS,isomer #3	CNC(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C(C)(C)C)=N2)C=C1	4101.5	Standard non polar	33892256
Defactinib,1TBDMS,isomer #3	CNC(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C(C)(C)C)=N2)C=C1	5381.1	Standard polar	33892256
Defactinib,2TBDMS,isomer #1	CN(C(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4041.4	Semi standard non polar	33892256
Defactinib,2TBDMS,isomer #1	CN(C(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4314.1	Standard non polar	33892256
Defactinib,2TBDMS,isomer #1	CN(C(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4976.4	Standard polar	33892256
Defactinib,2TBDMS,isomer #2	CN(C(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C(C)(C)C)=N2)C=C1)[Si](C)(C)C(C)(C)C	4062.6	Semi standard non polar	33892256
Defactinib,2TBDMS,isomer #2	CN(C(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C(C)(C)C)=N2)C=C1)[Si](C)(C)C(C)(C)C	4431.6	Standard non polar	33892256
Defactinib,2TBDMS,isomer #2	CN(C(=O)C1=CC=C(NC2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C(C)(C)C)=N2)C=C1)[Si](C)(C)C(C)(C)C	5081.1	Standard polar	33892256
Defactinib,2TBDMS,isomer #3	CNC(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C=C1	4025.2	Semi standard non polar	33892256
Defactinib,2TBDMS,isomer #3	CNC(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C=C1	4341.2	Standard non polar	33892256
Defactinib,2TBDMS,isomer #3	CNC(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C=C1	4803.7	Standard polar	33892256
Defactinib,3TBDMS,isomer #1	CN(C(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4099.9	Semi standard non polar	33892256
Defactinib,3TBDMS,isomer #1	CN(C(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4673.6	Standard non polar	33892256
Defactinib,3TBDMS,isomer #1	CN(C(=O)C1=CC=C(N(C2=NC=C(C(F)(F)F)C(N(CC3=NC=CN=C3N(C)S(C)(=O)=O)[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4582.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Defactinib 10V, Positive-QTOF	splash10-03e9-0001950000-6c8868faa77ac183f8a9	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Defactinib 20V, Positive-QTOF	splash10-01q9-1303900000-aab49419f0860c9b44dc	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Defactinib 40V, Positive-QTOF	splash10-00dj-1789100000-0e42e9f80e49289a8112	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Defactinib 10V, Negative-QTOF	splash10-0a4i-1101290000-c8b50d1326c9e91bff94	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Defactinib 20V, Negative-QTOF	splash10-056r-8703910000-9f0ddab83511f58107ed	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Defactinib 40V, Negative-QTOF	splash10-004i-9300000000-b759a7c7186cbbc3844f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Defactinib 10V, Positive-QTOF	splash10-03di-0000390000-8cab74288a35a0d86b96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Defactinib 20V, Positive-QTOF	splash10-03e9-0001890000-25480435060aadca65b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Defactinib 40V, Positive-QTOF	splash10-0uk9-2717900000-7d682511fb3a86309c74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Defactinib 10V, Negative-QTOF	splash10-0a4i-0000090000-a99e22b91cf13ef9049b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Defactinib 20V, Negative-QTOF	splash10-056r-9325850000-ac62e26f10d9256bd216	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Defactinib 40V, Negative-QTOF	splash10-004i-9414110000-34bfa017b1fcf0199080	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

DB12282

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32695161

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Defactinib (HMDB0250931)

MOL for HMDB0250931 (Defactinib)

3D MOL for HMDB0250931 (Defactinib)

3D SDF for HMDB0250931 (Defactinib)

3D-SDF for HMDB0250931 (Defactinib)

PDB for HMDB0250931 (Defactinib)

3D PDB for HMDB0250931 (Defactinib)

SMILES for HMDB0250931 (Defactinib)

INCHI for HMDB0250931 (Defactinib)

Structure for HMDB0250931 (Defactinib)

3D Structure for HMDB0250931 (Defactinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra