BAY-678

Ligand id: 8956

Name: BAY-678

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 82.85
Molecular weight 399.12
XLogP 4.23
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
5-[(2R)-3-acetyl-4-methyl-6-oxo-5-[3-(trifluoromethyl)phenyl]-1,2,5,6-tetrahydropyridin-2-yl]pyridine-2-carbonitrile
Database Links
PubChem CID 117072553
Search Google for chemical match using the InChIKey SHVLFOSIUCIFDN-MUMRKEEXSA-N
Search Google for chemicals with the same backbone SHVLFOSIUCIFDN
Search UniChem for chemical match using the InChIKey SHVLFOSIUCIFDN-MUMRKEEXSA-N
Search UniChem for chemicals with the same backbone SHVLFOSIUCIFDN
Comments
BAY-678 is a selective inhibitor of human neutrophil elastase [1-2]. Developed by Bayer, the compound is being made available from the Structural Genomics Consortium's (SGC) Epigenetics Probes Collection.