Ligand id: 4122

Name: A839977

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 77.75
Molecular weight 412.06
XLogP 5.59
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Donnelly-Roberts DL, Jarvis MF. (2007)
Discovery of P2X7 receptor-selective antagonists offers new insights into P2X7 receptor function and indicates a role in chronic pain states.
Br. J. Pharmacol., 151 (5): 571-9. [PMID:17471177]
2. Donnelly-Roberts DL, Namovic MT, Han P, Jarvis MF. (2009)
Mammalian P2X7 receptor pharmacology: comparison of recombinant mouse, rat and human P2X7 receptors.
Br. J. Pharmacol., 157 (7): 1203-14. [PMID:19558545]
3. Honore P, Donnelly-Roberts D, Namovic M, Zhong C, Wade C, Chandran P, Zhu C, Carroll W, Perez-Medrano A, Iwakura Y et al.. (2009)
The antihyperalgesic activity of a selective P2X7 receptor antagonist, A-839977, is lost in IL-1alphabeta knockout mice.
Behav. Brain Res., 204 (1): 77-81. [PMID:19464323]