compound 21 [PMID: 23981033]

Ligand id: 8884

Name: compound 21 [PMID: 23981033]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 89.35
Molecular weight 447.23
XLogP 3.12
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-tert-butyl-1'-(2-methoxyquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
Comments
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.
Database Links
BindingDB Ligand 50439634
ChEMBL Ligand CHEMBL2419596
GtoPdb PubChem SID 252827541
PubChem CID 56968001
Search Google for chemical match using the InChIKey ZXUGLISADYYLBK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZXUGLISADYYLBK
Search UniChem for chemical match using the InChIKey ZXUGLISADYYLBK-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZXUGLISADYYLBK