compound 42 [PMID: 22545772]

Ligand id: 5735

Name: compound 42 [PMID: 22545772]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 117.09
Molecular weight 420.2
XLogP 1.77
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Scott JS, Birch AM, Brocklehurst KJ, Broo A, Brown HS, Butlin RJ, Clarke DS, Davidsson O, Ertan A, Goldberg K et al.. (2012)
Use of small-molecule crystal structures to address solubility in a novel series of G protein coupled receptor 119 agonists: optimization of a lead and in vivo evaluation.
J. Med. Chem., 55 (11): 5361-79. [PMID:22545772]