compound 20 [PMID:12127536]

Ligand id: 8650

Name: compound 20 [PMID:12127536]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 192.11
Molecular weight 658.28
XLogP 4.28
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

References
1. Willoughby CA, Bull HG, Garcia-Calvo M, Jiang J, Chapman KT, Thornberry NA. (2002)
Discovery of potent, selective human granzyme B inhibitors that inhibit CTL mediated apoptosis.
Bioorg. Med. Chem. Lett.12 (16): 2197-200. [PMID:12127536]