VEMURAFENIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01EC01
UNII 207SMY3FQT
EPA CompTox DTXSID50238710

Structure

InChI Key GPXBXXGIAQBQNI-UHFFFAOYSA-N
Smiles CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChI
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H18ClF2N3O3S
Molecular Weight 489.93
AlogP 5.54
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 91.92
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase B-raf inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 8.2 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 360 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase MLK subfamily
- 23-31.4 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
601-794.33 2.1-950 50.7-58.2 - 72-95
Enzyme Oxidoreductase
- - - - 81.1
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
240-794.33 2.1-950 50.7-58.2 - 72-95
Mus musculus
- 30-60 8.2 - -

Target Conservation

Protein: Serine/threonine-protein kinase B-raf
Description: Serine/threonine-protein kinase B-raf
Organism : Homo sapiens
P15056 ENSG00000157764

Cross References

Resources Reference
ChEBI 63637
ChEMBL CHEMBL1229517
DrugBank DB08881
DrugCentral 4185
FDA SRS 207SMY3FQT
Guide to Pharmacology 5893
KEGG D09996
PDB 032
PharmGKB PA165946873
PubChem 42611257
SureChEMBL SCHEMBL298931
ZINC ZINC000052509366
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