Ligand id: 1179

Name: CMPD-1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 69.93
Molecular weight 491.27
XLogP 9.19
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Anderes KL, Luthin DR, Castillo R, Kraynov EA, Castro M, Nared-Hood K, Gregory ML, Pathak VP, Christie LC, Paderes G, Vazir H, Ye Q, Anderson MB, May JM. (2003)
Biological characterization of a novel, orally active small molecule gonadotropin-releasing hormone (GnRH) antagonist using castrated and intact rats.
J Pharmacol Exp Ther, 305: 688-695. [PMID:12606616]
2. Sullivan SK, Brown MS, Gao Y, Loweth CJ, Lio FM, Crowe PD, Struthers RS, Betz SF. (2006)
Allosteric and orthosteric binding modes of two nonpeptide human gonadotropin-releasing hormone receptor antagonists.
Biochemistry, 45: 15327-15337. [PMID:17176055]