compound 4 [PMID: 12408711]

Ligand id: 8628

Name: compound 4 [PMID: 12408711]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 188.21
Molecular weight 435.07
XLogP 0.24
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

1. Choong IC, Lew W, Lee D, Pham P, Burdett MT, Lam JW, Wiesmann C, Luong TN, Fahr B, DeLano WL et al.. (2002)
Identification of potent and selective small-molecule inhibitors of caspase-3 through the use of extended tethering and structure-based drug design.
J. Med. Chem., 45 (23): 5005-22. [PMID:12408711]