compound 5 [PMID: 28038940]   Click here for help

GtoPdb Ligand ID: 9699

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 5 [PMID: 28038940] is a covalent inhibitor of TAK1 kinase (MAP3K7) [2]. It was developed for its potential anti-proliferative activity in cells transformed by the KRAS oncogene.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 85.42
Molecular weight 463.19
XLogP 3.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CC(=O)Nc1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1)N1CCN(CC1)C
Isomeric SMILES C=CC(=O)Nc1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1)N1CCN(CC1)C
InChI InChI=1S/C24H26ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h3-11,16H,1,12-15H2,2H3,(H,28,33)(H2,26,27,29,30)
InChI Key SCMLGVPMSXTUNC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
Database Links Click here for help
GtoPdb PubChem SID 348353658
PubChem CID 131801160
RCSB PDB Ligand EWH
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