hydroxyethylamine transition-state inhibitor 1

Ligand id: 8688

Name: hydroxyethylamine transition-state inhibitor 1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 70.59
Molecular weight 504.24
XLogP 10.13
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]benzo[b][1]benzoxepine-6-carboxamide
Database Links
PubChem CID 11963503
RCSB PDB Ligand DBO
Search Google for chemical match using the InChIKey BNWZCXDHHPBQOX-XZWHSSHBSA-N
Search Google for chemicals with the same backbone BNWZCXDHHPBQOX
Search UniChem for chemical match using the InChIKey BNWZCXDHHPBQOX-XZWHSSHBSA-N
Search UniChem for chemicals with the same backbone BNWZCXDHHPBQOX
Comments
A hydroxyethylamine transition-state mimetic inhibitor of BACE2 with a crystal structure. This compound was initially identified as a BACE1 inhibitor by Novartis [2]. A series of analogues is specified in a Novartis patent but without activity data [1].