compound 42 [PMID: 22420767]

Ligand id: 5794

Name: compound 42 [PMID: 22420767]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 68.52
Molecular weight 446.13
XLogP 4.64
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Blad CC, van Veldhoven JP, Klopman C, Wolfram DR, Brussee J, Lane JR, Ijzerman AP. (2012)
Novel 3,6,7-substituted pyrazolopyrimidines as positive allosteric modulators for the hydroxycarboxylic acid receptor 2 (GPR109A).
J. Med. Chem., 55 (7): 3563-7. [PMID:22420767]