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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
BindingDB Ligand 50439634
ChEMBL Ligand CHEMBL2419596
GtoPdb PubChem SID 252827541
PubChem CID 56968001
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