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

1. Structural Genomics Consortium. 
BAY-678 Selective chemical probe for Human Neutrophil Elastase.
Accessed on 11/12/2015. Modified on 11/12/2015. The Structural Genomics Consortium,
2. von Nussbaum F, Li VM, Allerheiligen S, Anlauf S, Bärfacker L, Bechem M, Delbeck M, Fitzgerald MF, Gerisch M, Gielen-Haertwig H et al.. (2015)
Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10 (7): 1163-73. [PMID:26083237]