compound 21 [PMID: 23981033]   Click here for help

GtoPdb Ligand ID: 8884

Compound class: Synthetic organic
Comment: Compound 21 is reported as aSpirolactam-based lead compound inhibitor of acetyl-CoA carboxylase (ACC), inhibiting both ACC1 and ACC2 [1]. Although not the most potent inhibitor in the series, compound 21 was progressed to preclinical studies based on its selectivity profile and favourable pharmacokinetic properties.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 89.35
Molecular weight 447.23
XLogP 3.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(n1)cc(cc2)C(=O)N1CCC2(CC1)NC(=O)c1c(C2)cn(n1)C(C)(C)C
Isomeric SMILES COc1ccc2c(n1)cc(cc2)C(=O)N1CCC2(CC1)NC(=O)c1c(C2)cn(n1)C(C)(C)C
InChI InChI=1S/C25H29N5O3/c1-24(2,3)30-15-18-14-25(27-22(31)21(18)28-30)9-11-29(12-10-25)23(32)17-6-5-16-7-8-20(33-4)26-19(16)13-17/h5-8,13,15H,9-12,14H2,1-4H3,(H,27,31)
InChI Key ZXUGLISADYYLBK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-tert-butyl-1'-(2-methoxyquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
Database Links Click here for help
BindingDB Ligand 50439634
ChEMBL Ligand CHEMBL2419596
GtoPdb PubChem SID 252827541
PubChem CID 56968001
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