PLX-4720   Click here for help

GtoPdb Ligand ID: 5703

Synonyms: PLX 4720
PDB Ligand
Compound class: Synthetic organic
Comment: PLX-4720 is a selective inhibitor of BRAF.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 100.3
Molecular weight 413.04
XLogP 4.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(Cl)cn2)F
Isomeric SMILES CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(Cl)cn2)F
InChI InChI=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)
InChI Key YZDJQTHVDDOVHR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
Synonyms Click here for help
PLX 4720
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-6802250
Reactome Reaction Reactome logo R-HSA-6803234, R-HSA-6802937, R-HSA-8936731, R-HSA-6802938, R-HSA-6802941, R-HSA-6802943, R-HSA-6802942, R-HSA-6802918
Other databases
CAS Registry No. 918505-84-7
ChEMBL Ligand CHEMBL1230020
GtoPdb PubChem SID 178102330
PubChem CID 24180719
RCSB PDB Ligand 324
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SynPHARM 81219 (in complex with B-Raf proto-oncogene, serine/threonine kinase)
81218 (in complex with B-Raf proto-oncogene, serine/threonine kinase)