CHEBI:63637 - vemurafenib

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ChEBI Name vemurafenib
ChEBI ID CHEBI:63637
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anonymous
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Formula C23H18ClF2N3O3S
Net Charge 0
Average Mass 489.924
Monoisotopic Mass 489.073
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)
InChIKey GPXBXXGIAQBQNI-UHFFFAOYSA-N
SMILES C(CC)S(NC1=CC=C(C(=C1F)C(C=2C3=C(N=CC(=C3)C=4C=CC(=CC4)Cl)NC2)=O)F)(=O)=O
Roles Classification
Biological Role(s): B-Raf inhibitor
A serine/threonine kinase inhibitor that specifically inhibits human mutant serine/threonine kinase (B-Raf)
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing 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 Sources
vemurafenib WHO MedNet
vemurafenib WHO MedNet
vémurafénib WHO MedNet
vemurafenibum WHO MedNet
Brand Name Source
Zelboraf KEGG DRUG
Database Links Databases
032 PDBeChem
4185 DrugCentral
D09996 KEGG DRUG
LSM-1068 LINCS
Vemurafenib Wikipedia
WO2010114928 Patent
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Registry Numbers Types Sources
12833468 Reaxys Registry Number Reaxys
918504-65-1 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
21609436 PubMed citation Europe PMC
21639808 PubMed citation Europe PMC
22028422 PubMed citation Europe PMC
22037033 PubMed citation Europe PMC
22083257 PubMed citation Europe PMC
22180495 PubMed citation Europe PMC
Last Modified
22 February 2017