Ligand id: 6592

Name: A286982

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 111.74
Molecular weight 453.17
XLogP 5.51
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Liu G, Link JT, Pei Z, Reilly EB, Leitza S, Nguyen B, Marsh KC, Okasinski GF, von Geldern TW, Ormes M et al.. (2000)
Discovery of novel p-arylthio cinnamides as antagonists of leukocyte function-associated antigen-1/intracellular adhesion molecule-1 interaction. 1. Identification of an additional binding pocket based on an anilino diaryl sulfide lead.
J. Med. Chem., 43 (21): 4025-40. [PMID:11052808]