Ligand id: 6476

Name: alvelestat

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 123.81
Molecular weight 545.13
XLogP 4.52
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
In contrast with ONO6818, an inhibitor that binds covalently to NE, AZD9668 exhibited a more rapid association and dissociation rate, and its interaction with NE was fully reversible. It also generally showed greater specificity than ONO6818 or sivelestat for NE over other neutrophil-derived serine proteases, particularly Pr-3 and pancreatic elastase [2]. Approximately 90 analogues are listed in a patent [1] where this is example 94, but only limited SAR data is included.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
elastase, neutrophil expressed Hs Inhibitor Inhibition 8.0 pKi - 2
pKi 8.0 (Ki 9.4x10-9 M) [2]