compound 1q [PMID: 18029181]

Ligand id: 5792

Name: compound 1q [PMID: 18029181]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 118.89
Molecular weight 393.14
XLogP 2.22
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Shen HC, Szymonifka MJ, Kharbanda D, Deng Q, Carballo-Jane E, Wu KK, Wu TJ, Cheng K, Ren N, Cai TQ et al.. (2007)
Discovery of orally bioavailable and novel urea agonists of the high affinity niacin receptor GPR109A.
Bioorg. Med. Chem. Lett., 17 (24): 6723-8. [PMID:18029181]