compound 1 [PMID: 10498202]

Ligand id: 6541

Name: compound 1 [PMID: 10498202]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 19
Topological polar surface area 134.71
Molecular weight 887.14
XLogP 9.34
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

1. Dumas J, Brittelli D, Chen J, Dixon B, Hatoum-Mokdad H, K├Ânig G, Sibley R, Witowsky J, Wong S. (1999)
Synthesis and structure activity relationships of novel small molecule cathepsin D inhibitors.
Bioorg. Med. Chem. Lett., 9 (17): 2531-6. [PMID:10498202]