Ligand id: 9456

Name: AC-55541

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 99.66
Molecular weight 517.07
XLogP 7.09
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Seitzberg JG, Knapp AE, Lund BW, Mandrup Bertozzi S, Currier EA, Ma JN, Sherbukhin V, Burstein ES, Olsson R. (2008)
Discovery of potent and selective small-molecule PAR-2 agonists.
J. Med. Chem., 51 (18): 5490-3. [PMID:18720984]