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CHEBI:90295 - PLX-4720

ChEBI IDCHEBI:90295
ChEBI NamePLX-4720
Stars
DefinitionA pyrrolopyridine that is vemurafenib in which the p-chlorophenyl group has been replaced by chlorine. It is a potent and selective inhibitor of the Raf kinase B-Raf(V600E).
Last Modified24 February 2016
SubmitterBijay
DownloadsMolfile
FormulaC17H14ClF2N3O3S
Net Charge0
Average Mass413.833
Monoisotopic Mass413.04125
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cnc3ncc(Cl)cc23)c1F
InChIInChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
InChIKeyYZDJQTHVDDOVHR-UHFFFAOYSA-N
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)
PLX-4720 (CHEBI:90295) has role antineoplastic agent (CHEBI:35610)
PLX-4720 (CHEBI:90295) has role B-Raf inhibitor (CHEBI:75047)
PLX-4720 (CHEBI:90295) is a aromatic ketone (CHEBI:76224)
PLX-4720 (CHEBI:90295) is a difluorobenzene (CHEBI:38582)
PLX-4720 (CHEBI:90295) is a organochlorine compound (CHEBI:36683)
PLX-4720 (CHEBI:90295) is a pyrrolopyridine (CHEBI:46771)
PLX-4720 (CHEBI:90295) is a sulfonamide (CHEBI:35358)
IUPAC Name 
N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
Synonyms  Source
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamideChemIDplus
PLX 4720ChemIDplus
PLX4720ChemIDplus
Manual XrefsDatabases
324PDBeChem
LSM-1049LINCS
Registry NumbersSources
Reaxys:12833018Reaxys
CAS:918505-84-7ChemIDplus
Citations