AZ-4217

Ligand id: 6939

Name: AZ-4217

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 71.58
Molecular weight 476.2
XLogP 6.08
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
5-[(1R)-3-amino-4-fluoro-1-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}-1H-isoindol-1-yl]-1-ethyl-3-methyl-1,2-dihydropyridin-2-one
Synonyms
AZ 4217 | AZ4217
Database Links
ChEMBL Ligand CHEMBL2152903
GtoPdb PubChem SID 178103521
PubChem CID 57406537
RCSB PDB Ligand I6X
Search Google for chemical match using the InChIKey TUGLMYZSOPKJOA-PMERELPUSA-N
Search Google for chemicals with the same backbone TUGLMYZSOPKJOA
Search UniChem for chemical match using the InChIKey TUGLMYZSOPKJOA-PMERELPUSA-N
Search UniChem for chemicals with the same backbone TUGLMYZSOPKJOA
SynPHARM 78987 (in complex with beta-secretase 1)
Comments
AZ-4217 is a potent BACE1 inhibitor for Alzheimer's Disease with efficacy in mice, guinea pigs, and Tg2576 mice [1]. There is a BACE1 PDB structure with this ligand 4B00 but with a different tautomeric representation as PubChem CID 60210950