TAK-632   Click here for help

GtoPdb Ligand ID: 10387

Synonyms: compound 8B [PMID: 23906342] | TAK632
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: TAK-632 is a pan-RAF kinase inhibitor [2]. It binds human BRAF in the DFG-out conformation. TAK-632 inhibits RIPK1/3-induced necrosome formation and necroptosis, and this action was shown to be mediated by direct ligand interaction with RIPK1 and RIPK3 (and inhibition of their kinase activities) [1,3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 132.35
Molecular weight 554.1
XLogP 4.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1c(ccc2c1sc(n2)NC(=O)C1CC1)Oc1ccc(c(c1)NC(=O)Cc1cccc(c1)C(F)(F)F)F
Isomeric SMILES N#Cc1c(ccc2c1sc(n2)NC(=O)C1CC1)Oc1ccc(c(c1)NC(=O)Cc1cccc(c1)C(F)(F)F)F
InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
InChI Key OJFKUJDRGJSAQB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[7-cyano-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
Synonyms Click here for help
compound 8B [PMID: 23906342] | TAK632
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9657536
Reactome Reaction Reactome logo R-HSA-9653108
Other databases
BindingDB Ligand 99471
ChEMBL Ligand CHEMBL3125890
GtoPdb PubChem SID 384403666
PubChem CID 46209401
RCSB PDB Ligand 1SU
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