compound 10 [PMID: 23147077]   Click here for help

GtoPdb Ligand ID: 8133

Synonyms: TC ASK 10
PDB Ligand
Compound class: Synthetic organic
Comment: Compound 10 is an ASK1 (apoptosis signal-regulating kinase 1) inhibitor [1], with approximately 50 fold selectivity compared to ASK2 (aka MEKK6 or MAP3K6).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 63.7
Molecular weight 359.17
XLogP 5.15
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1ccc(cc1)C(C)(C)C)Nc1cn2c(n1)ccc(c2)n1cncc1
Isomeric SMILES O=C(c1ccc(cc1)C(C)(C)C)Nc1cn2c(n1)ccc(c2)n1cncc1
InChI InChI=1S/C21H21N5O/c1-21(2,3)16-6-4-15(5-7-16)20(27)24-18-13-26-12-17(8-9-19(26)23-18)25-11-10-22-14-25/h4-14H,1-3H3,(H,24,27)
InChI Key SMJAMOAYGIVKRI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide
Synonyms Click here for help
TC ASK 10
Database Links Click here for help
ChEMBL Ligand CHEMBL1642655
GtoPdb PubChem SID 249565813
PubChem CID 24944925
RCSB PDB Ligand IM6
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SynPHARM 81444 (in complex with mitogen-activated protein kinase kinase kinase 5)