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CHEBI:63637 - vemurafenib

Default Structure
ChEBI IDCHEBI:63637
ChEBI Namevemurafenib
Stars
DefinitionA pyrrolopyridine that is 1H-pyrrolo[2,3-b]pyridine which is substituted at position 5 by a p-chlorophenyl group and at positions 3 by a 3-amino-2,6-difluorobenzoyl group, the amino group of which has undergone formal condensation with propane-1-sulfonic acid to give the corresponding sulfonamide. An inhibitor of BRAF and other kinases.
Secondary ChEBI IDCHEBI:194457
Last Modified20 July 2023
SubmitterKalpana P
DownloadsMolfile
FormulaC23H18ClF2N3O3S
Net Charge0
Average Mass489.931
Monoisotopic Mass489.07255
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cnc3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=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)
InChIKeyGPXBXXGIAQBQNI-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Role:
B-Raf inhibitor  A serine/threonine kinase inhibitor that specifically inhibits human mutant serine/threonine kinase (B-Raf)
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
vemurafenib (CHEBI:63637) has role antineoplastic agent (CHEBI:35610)
vemurafenib (CHEBI:63637) has role B-Raf inhibitor (CHEBI:75047)
vemurafenib (CHEBI:63637) is a aromatic ketone (CHEBI:76224)
vemurafenib (CHEBI:63637) is a difluorobenzene (CHEBI:38582)
vemurafenib (CHEBI:63637) is a monochlorobenzenes (CHEBI:83403)
vemurafenib (CHEBI:63637) is a pyrrolopyridine (CHEBI:46771)
vemurafenib (CHEBI:63637) is a sulfonamide (CHEBI:35358)
IUPAC Name 
N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide
INNs  Source
vemurafenibWHO MedNet
vemurafenibWHO MedNet
vémurafénibWHO MedNet
vemurafenibumWHO MedNet
Synonyms  Source
PLX 4032ChEBI
PLX-4032DrugBank
PLX4032DrugBank
RG 7204ChEBI
RG-7204DrugBank
RG7204DrugBank
Brand Name  Source
ZelborafKEGG DRUG
Manual XrefsDatabases
032PDBeChem
4185DrugCentral
D09996KEGG DRUG
DB08881DrugBank
LSM-1068LINCS
VemurafenibWikipedia
WO2010114928Patent
Registry NumbersSources
Reaxys:12833468Reaxys
CAS:918504-65-1ChemIDplus
Citations