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
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
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.