CHIR-124   Click here for help

GtoPdb Ligand ID: 9365

Synonyms: CHIR124 | compound 11 [PMID: 6603354]
Compound class: Synthetic organic
Comment: CHIR-124 is a potent cell permeable checkpoint kinase 1 (CHK1) inhibitor tool compound [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 76.28
Molecular weight 419.15
XLogP 4.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc2=NC(=O)C(=c3[nH]c4c([nH]3)cccc4)C(=c2c1)NC1CN2CCC1CC2
Isomeric SMILES Clc1ccc2=NC(=O)C(=c3[nH]c4c([nH]3)cccc4)C(=c2c1)N[C@@H]1CN2CCC1CC2
InChI InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19,25-27H,7-10,12H2/t19-/m1/s1
InChI Key VBIIUHUSFOLTIU-LJQANCHMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-3-(1,3-dihydrobenzimidazol-2-ylidene)quinolin-2-one
Synonyms Click here for help
CHIR124 | compound 11 [PMID: 6603354]
Database Links Click here for help
BindingDB Ligand 50185219
CAS Registry No. 405168-58-3 (source: PubChem)
ChEMBL Ligand CHEMBL377312
GtoPdb PubChem SID 328083467
PubChem CID 11502647
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