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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:40:55 UTC

Update Date

2021-09-26 23:17:32 UTC

HMDB ID

HMDB0259779

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vemurafenib

Description

Vemurafenib, also known as zelboraf, belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Based on a literature review a significant number of articles have been published on Vemurafenib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vemurafenib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vemurafenib 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


  Mrv0541 05191323472D          

 33 36  0  0  0  0            999 V2000
    6.4458  -10.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2876  -12.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0577  -10.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4167  -11.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2237  -11.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785  -10.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196   -9.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892  -11.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892  -12.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037  -13.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037  -11.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8028  -13.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8028  -11.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0181  -11.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0181  -12.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747  -11.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8647  -10.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9266   -9.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5676   -9.3482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1618  -12.1436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7757  -11.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5826  -11.6289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7542  -12.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4111  -10.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3896  -11.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9416  -12.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7487  -11.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747  -10.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603  -10.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458  -11.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603  -11.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313  -10.3069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5057  -10.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 29  1  2  0  0  0  0
  1 30  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
 13  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 33  2  0  0  0  0
  4  5  2  0  0  0  0
 17  4  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  2  0  0  0  0
 17  7  2  0  0  0  0
 18  7  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 15 10  2  0  0  0  0
 11 14  2  0  0  0  0
 15 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 28  2  0  0  0  0
 16 31  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
M  END

HMDB0259779
     RDKit          3D
Vemurafenib
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.5761    1.4475    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915    0.8391    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168   -0.3305    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    0.0359   -1.4033 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.9906    1.0276   -2.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988   -1.2759   -2.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095    0.5631   -1.3073 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.2228   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211   -1.5284   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -2.3290    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -1.7511    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -2.4562    0.5774 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -0.4147   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.0770   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    0.9743    0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -0.5739   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162   -1.3669   -2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -1.7740   -2.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -1.3021   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -1.4224   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846   -0.8006   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079   -0.0400   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258    0.6117    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9378   -0.0223    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8778    0.5335    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6450    1.7335    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8442    2.4516    3.4816 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4552    2.3805    2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988    1.8223    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    0.1099   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -0.5440   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.3254   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.6181   -1.0374 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    2.1645    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    0.6526    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    2.0029    2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3622    0.4464    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6053    1.6070    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -1.1449    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393   -0.7898    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    1.5479   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -2.0035   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -3.3575    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -1.5921   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -2.3869   -3.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3531   -0.8988   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1604   -0.9732    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7926   -0.0051    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762    3.3188    2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742    2.3253    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138    0.6899    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  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
 26 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  2  0
 13 32  2  0
 32 33  1  0
 32  8  1  0
 31 16  1  0
 31 19  1  0
 29 23  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END


  Mrv0541 05191323472D          

 33 36  0  0  0  0            999 V2000
    6.4458  -10.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2876  -12.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0577  -10.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4167  -11.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2237  -11.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785  -10.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196   -9.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892  -11.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892  -12.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037  -13.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037  -11.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8028  -13.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8028  -11.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0181  -11.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0181  -12.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747  -11.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8647  -10.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9266   -9.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5676   -9.3482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1618  -12.1436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7757  -11.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5826  -11.6289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7542  -12.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4111  -10.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3896  -11.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9416  -12.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7487  -11.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747  -10.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603  -10.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458  -11.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603  -11.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313  -10.3069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5057  -10.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 29  1  2  0  0  0  0
  1 30  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
 13  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 33  2  0  0  0  0
  4  5  2  0  0  0  0
 17  4  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  2  0  0  0  0
 17  7  2  0  0  0  0
 18  7  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 15 10  2  0  0  0  0
 11 14  2  0  0  0  0
 15 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 28  2  0  0  0  0
 16 31  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259779

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)

> <INCHI_KEY>
GPXBXXGIAQBQNI-UHFFFAOYSA-N

> <FORMULA>
C23H18ClF2N3O3S

> <MOLECULAR_WEIGHT>
489.922

> <EXACT_MASS>
489.072546264

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.10374806689175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.622483135000001

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.387718561354859

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.172562534317455

> <JCHEM_PKA_STRONGEST_BASIC>
3.2039406850120926

> <JCHEM_POLAR_SURFACE_AREA>
91.91999999999999

> <JCHEM_REFRACTIVITY>
121.96909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vemurafenib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259779
     RDKit          3D
Vemurafenib
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.5761    1.4475    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915    0.8391    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168   -0.3305    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    0.0359   -1.4033 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.9906    1.0276   -2.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988   -1.2759   -2.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095    0.5631   -1.3073 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.2228   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211   -1.5284   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -2.3290    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -1.7511    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -2.4562    0.5774 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -0.4147   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.0770   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    0.9743    0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -0.5739   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162   -1.3669   -2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -1.7740   -2.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -1.3021   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -1.4224   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846   -0.8006   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079   -0.0400   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258    0.6117    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9378   -0.0223    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8778    0.5335    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6450    1.7335    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8442    2.4516    3.4816 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4552    2.3805    2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988    1.8223    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    0.1099   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -0.5440   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.3254   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.6181   -1.0374 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    2.1645    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    0.6526    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    2.0029    2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3622    0.4464    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6053    1.6070    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -1.1449    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393   -0.7898    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    1.5479   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -2.0035   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -3.3575    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -1.5921   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -2.3869   -3.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3531   -0.8988   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1604   -0.9732    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7926   -0.0051    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762    3.3188    2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742    2.3253    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138    0.6899    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  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
 26 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  2  0
 13 32  2  0
 32 33  1  0
 32  8  1  0
 31 16  1  0
 31 19  1  0
 29 23  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END

HEADER    PROTEIN                                 19-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAY-13         0                                  
HETATM    1  C   UNK     0      12.032 -20.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.070 -23.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.641 -20.379   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.178 -21.203   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.684 -20.883   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.160 -19.419   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.623 -18.594   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.033 -22.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.033 -23.860   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      17.367 -24.630   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.367 -21.550   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      20.165 -24.335   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      20.165 -21.844   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.700 -22.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.700 -23.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.699 -21.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.147 -20.059   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.130 -18.274   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0      21.593 -17.450   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0      22.702 -22.668   0.000  0.00  0.00           F+0
HETATM   21  N   UNK     0      25.715 -22.028   0.000  0.00  0.00           N+0
HETATM   22  S   UNK     0      27.221 -21.707   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0      27.541 -23.214   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      26.901 -20.201   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      28.727 -21.387   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.758 -22.532   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.264 -22.211   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.699 -20.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.366 -19.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.032 -21.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.366 -22.320   0.000  0.00  0.00           C+0
HETATM   32 Cl   UNK     0      10.698 -19.240   0.000  0.00  0.00          Cl+0
HETATM   33  O   UNK     0      19.611 -19.235   0.000  0.00  0.00           O+0
CONECT    1   29   30   32                                                  
CONECT    2   12   13                                                       
CONECT    3   13   17   33                                                  
CONECT    4    5   17   20                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5   18                                                       
CONECT    7   17   18   19                                                  
CONECT    8    9   11   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   15                                                       
CONECT   11    8   14                                                       
CONECT   12    2   15                                                       
CONECT   13    2    3   14                                                  
CONECT   14   11   13   15                                                  
CONECT   15   10   12   14                                                  
CONECT   16    8   28   31                                                  
CONECT   17    3    4    7                                                  
CONECT   18    6    7                                                       
CONECT   19    7                                                            
CONECT   20    4                                                            
CONECT   21    5   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   16   29                                                       
CONECT   29    1   28                                                       
CONECT   30    1   31                                                       
CONECT   31   16   30                                                       
CONECT   32    1                                                            
CONECT   33    3                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0259779
HETATM    1  C1  UNL     1       5.576   1.448   1.454  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.892   0.839   1.099  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.817  -0.330   0.171  1.00  0.00           C  
HETATM    4  S1  UNL     1       6.119   0.036  -1.403  1.00  0.00           S  
HETATM    5  O1  UNL     1       6.991   1.028  -2.156  1.00  0.00           O  
HETATM    6  O2  UNL     1       6.199  -1.276  -2.204  1.00  0.00           O  
HETATM    7  N1  UNL     1       4.510   0.563  -1.307  1.00  0.00           N  
HETATM    8  C4  UNL     1       3.471  -0.223  -0.817  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.621  -1.528  -0.460  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.603  -2.329   0.012  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.357  -1.751   0.120  1.00  0.00           C  
HETATM   12  F1  UNL     1       0.287  -2.456   0.577  1.00  0.00           F  
HETATM   13  C8  UNL     1       1.128  -0.415  -0.230  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.247   0.077  -0.131  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.642   0.974   0.627  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.237  -0.574  -1.023  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.916  -1.367  -2.124  1.00  0.00           C  
HETATM   18  N2  UNL     1      -2.061  -1.774  -2.660  1.00  0.00           N  
HETATM   19  C12 UNL     1      -3.126  -1.302  -1.984  1.00  0.00           C  
HETATM   20  N3  UNL     1      -4.457  -1.422  -2.123  1.00  0.00           N  
HETATM   21  C13 UNL     1      -5.285  -0.801  -1.249  1.00  0.00           C  
HETATM   22  C14 UNL     1      -4.808  -0.040  -0.212  1.00  0.00           C  
HETATM   23  C15 UNL     1      -5.726   0.612   0.698  1.00  0.00           C  
HETATM   24  C16 UNL     1      -6.938  -0.022   0.957  1.00  0.00           C  
HETATM   25  C17 UNL     1      -7.878   0.534   1.798  1.00  0.00           C  
HETATM   26  C18 UNL     1      -7.645   1.734   2.407  1.00  0.00           C  
HETATM   27 CL1  UNL     1      -8.844   2.452   3.482  1.00  0.00          CL  
HETATM   28  C19 UNL     1      -6.455   2.381   2.169  1.00  0.00           C  
HETATM   29  C20 UNL     1      -5.499   1.822   1.318  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.454   0.110  -0.032  1.00  0.00           C  
HETATM   31  C22 UNL     1      -2.607  -0.544  -0.950  1.00  0.00           C  
HETATM   32  C23 UNL     1       2.186   0.325  -0.691  1.00  0.00           C  
HETATM   33  F2  UNL     1       1.989   1.618  -1.037  1.00  0.00           F  
HETATM   34  H1  UNL     1       5.226   2.165   0.699  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.790   0.653   1.543  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.643   2.003   2.422  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.362   0.446   2.046  1.00  0.00           H  
HETATM   38  H5  UNL     1       7.605   1.607   0.717  1.00  0.00           H  
HETATM   39  H6  UNL     1       6.247  -1.145   0.694  1.00  0.00           H  
HETATM   40  H7  UNL     1       7.839  -0.790   0.032  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.292   1.548  -1.642  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.580  -2.003  -0.561  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.728  -3.357   0.295  1.00  0.00           H  
HETATM   44  H11 UNL     1       0.113  -1.592  -2.458  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.175  -2.387  -3.504  1.00  0.00           H  
HETATM   46  H13 UNL     1      -6.353  -0.899  -1.362  1.00  0.00           H  
HETATM   47  H14 UNL     1      -7.160  -0.973   0.497  1.00  0.00           H  
HETATM   48  H15 UNL     1      -8.793  -0.005   1.951  1.00  0.00           H  
HETATM   49  H16 UNL     1      -6.276   3.319   2.648  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.574   2.325   1.134  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.014   0.690   0.757  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7    8   41
CONECT    8    9    9   32
CONECT    9   10   42
CONECT   10   11   11   43
CONECT   11   12   13
CONECT   13   14   32   32
CONECT   14   15   15   16
CONECT   16   17   17   31
CONECT   17   18   44
CONECT   18   19   45
CONECT   19   20   20   31
CONECT   20   21
CONECT   21   22   22   46
CONECT   22   23   30
CONECT   23   24   24   29
CONECT   24   25   47
CONECT   25   26   26   48
CONECT   26   27   28
CONECT   28   29   29   49
CONECT   29   50
CONECT   30   31   31   51
CONECT   32   33
END

HMDB0259779
     RDKit          3D
Vemurafenib
 51 54  0  0  0  0  0  0  0  0999 V2000
    5.5761    1.4475    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915    0.8391    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168   -0.3305    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    0.0359   -1.4033 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.9906    1.0276   -2.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988   -1.2759   -2.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095    0.5631   -1.3073 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.2228   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211   -1.5284   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -2.3290    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -1.7511    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -2.4562    0.5774 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -0.4147   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.0770   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    0.9743    0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -0.5739   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162   -1.3669   -2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -1.7740   -2.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -1.3021   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -1.4224   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846   -0.8006   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079   -0.0400   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258    0.6117    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9378   -0.0223    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8778    0.5335    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6450    1.7335    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8442    2.4516    3.4816 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4552    2.3805    2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988    1.8223    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    0.1099   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -0.5440   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.3254   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.6181   -1.0374 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    2.1645    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    0.6526    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    2.0029    2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3622    0.4464    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6053    1.6070    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -1.1449    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393   -0.7898    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    1.5479   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -2.0035   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -3.3575    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -1.5921   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -2.3869   -3.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3531   -0.8988   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1604   -0.9732    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7926   -0.0051    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762    3.3188    2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742    2.3253    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138    0.6899    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  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
 26 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  2  0
 13 32  2  0
 32 33  1  0
 32  8  1  0
 31 16  1  0
 31 19  1  0
 29 23  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Vemurafenibum	ChEBI
Zelboraf	ChEBI

Chemical Formula

C₂₃H₁₈ClF₂N₃O₃S

Average Molecular Weight

489.922

Monoisotopic Molecular Weight

489.072546264

IUPAC Name

N-{3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide

Traditional Name

vemurafenib

CAS Registry Number

Not Available

SMILES

CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1

InChI Identifier

InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)

InChI Key

GPXBXXGIAQBQNI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
3-phenylpyridine
Sulfanilide
Pyrrolopyridine
Benzoyl
Halobenzene
Fluorobenzene
Chlorobenzene
Aryl chloride
Aryl halide
Benzenoid
Pyridine
Aryl fluoride
Organosulfonic acid amide
Organic sulfonic acid amide
Substituted pyrrole
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Vinylogous halide
Aminosulfonyl compound
Pyrrole
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azacycle
Organoheterocyclic compound
Organofluoride
Organochloride
Organohalogen compound
Organic nitrogen compound
Organonitrogen compound
Organosulfur compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organofluorine compound (CHEBI:63637 )
sulfonamide (CHEBI:63637 )
organochlorine compound (CHEBI:63637 )
pyrrolopyridine (CHEBI:63637 )

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	4.95	ALOGPS
logP	4.62	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	7.17	ChemAxon
pKa (Strongest Basic)	3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	121.97 m³·mol⁻¹	ChemAxon
Polarizability	48.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
AllCCS	[M+H]+	211.915	32859911
AllCCS	[M+H-H2O]+	209.712	32859911
AllCCS	[M+Na]+	214.512	32859911
AllCCS	[M+NH4]+	213.935	32859911
AllCCS	[M-H]-	203.888	32859911
AllCCS	[M+Na-2H]-	204.294	32859911
AllCCS	[M+HCOO]-	204.902	32859911
DeepCCS	[M-2H]-	241.635	30932474
DeepCCS	[M+Na]+	217.06	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vemurafenib	CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1	5638.6	Standard polar	33892256
Vemurafenib	CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1	4002.1	Standard non polar	33892256
Vemurafenib	CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1	4243.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vemurafenib,1TMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C	3892.4	Semi standard non polar	33892256
Vemurafenib,1TMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C	3901.9	Standard non polar	33892256
Vemurafenib,1TMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C	5153.9	Standard polar	33892256
Vemurafenib,1TMS,isomer #2	CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F	4004.9	Semi standard non polar	33892256
Vemurafenib,1TMS,isomer #2	CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F	3881.4	Standard non polar	33892256
Vemurafenib,1TMS,isomer #2	CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F	5120.7	Standard polar	33892256
Vemurafenib,2TMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C	3840.0	Semi standard non polar	33892256
Vemurafenib,2TMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C	4016.5	Standard non polar	33892256
Vemurafenib,2TMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C	4849.6	Standard polar	33892256
Vemurafenib,1TBDMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C(C)(C)C	4093.2	Semi standard non polar	33892256
Vemurafenib,1TBDMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C(C)(C)C	4149.0	Standard non polar	33892256
Vemurafenib,1TBDMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C(C)(C)C	5090.0	Standard polar	33892256
Vemurafenib,1TBDMS,isomer #2	CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F	4209.5	Semi standard non polar	33892256
Vemurafenib,1TBDMS,isomer #2	CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F	4090.5	Standard non polar	33892256
Vemurafenib,1TBDMS,isomer #2	CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F	5080.5	Standard polar	33892256
Vemurafenib,2TBDMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C(C)(C)C	4228.4	Semi standard non polar	33892256
Vemurafenib,2TBDMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C(C)(C)C	4476.3	Standard non polar	33892256
Vemurafenib,2TBDMS,isomer #1	CCCS(=O)(=O)N(C1=CC=C(F)C(C(=O)C2=CN([Si](C)(C)C(C)(C)C)C3=NC=C(C4=CC=C(Cl)C=C4)C=C23)=C1F)[Si](C)(C)C(C)(C)C	4829.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vemurafenib GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9212300000-fbdbb92088febd3eda6b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vemurafenib 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vemurafenib , positive-QTOF	splash10-0006-0024900000-4911e6c7ad52fd2c2896	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vemurafenib 10V, Positive-QTOF	splash10-0a4l-0281900000-e08321c7aa665a4f4c73	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vemurafenib 20V, Positive-QTOF	splash10-0a4l-6494400000-4ea2fc0a4cbd6d24d3ec	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vemurafenib 40V, Positive-QTOF	splash10-0a4i-1190000000-fd8302ac94aec0904dc4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vemurafenib 10V, Negative-QTOF	splash10-000i-0020900000-de3f93933bd01bde416f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vemurafenib 20V, Negative-QTOF	splash10-002k-0142900000-fa7a706c558c555f7315	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vemurafenib 40V, Negative-QTOF	splash10-01t9-4980500000-02de2d40bd79e37e37f1	2017-07-26	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

DB08881

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24747352

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vemurafenib

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

63637

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 Vemurafenib (HMDB0259779)

MOL for HMDB0259779 (Vemurafenib)

3D MOL for HMDB0259779 (Vemurafenib)

3D SDF for HMDB0259779 (Vemurafenib)

3D-SDF for HMDB0259779 (Vemurafenib)

PDB for HMDB0259779 (Vemurafenib)

3D PDB for HMDB0259779 (Vemurafenib)

SMILES for HMDB0259779 (Vemurafenib)

INCHI for HMDB0259779 (Vemurafenib)

Structure for HMDB0259779 (Vemurafenib)

3D Structure for HMDB0259779 (Vemurafenib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra