Vemurafenib
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
Molecular Identity
Vemurafenib
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID: 42611257
Vemurafenib is 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. It has a role as an antineoplastic agent and a B-Raf inhibitor. It is a sulfonamide, a difluorobenzene, a pyrrolopyridine, an aromatic ketone and a member of monochlorobenzenes.
2D Structure
Properties
C23H18ClF2N3O3S
Molecular Formula
489.90
Molecular Weight
g/mol
489.0725
Exact Mass
Da
5
XLogP
Above Lipinski threshold
100
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
7
H-Bond Acceptors
790
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Vemurafenib918504-65-1ZelborafPLX-4032PLX 4032RG7204RG 7204RO 5185426vemurafenibumN-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamideRG-7204207SMY3FQTRo 51-85426RO-5185426RO-51-85426
Data from PubChem (NCBI)
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