A839977   Click here for help

GtoPdb Ligand ID: 4122

Synonyms: A 839977 | A-839977
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 77.23
Molecular weight 412.06
XLogP 5.83
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES Clc1cccc(c1Cl)n1nnnc1NCc1ccccc1Oc1ccccn1
Isomeric SMILES Clc1cccc(c1Cl)n1nnnc1NCc1ccccc1Oc1ccccn1
InChI InChI=1S/C19H14Cl2N6O/c20-14-7-5-8-15(18(14)21)27-19(24-25-26-27)23-12-13-6-1-2-9-16(13)28-17-10-3-4-11-22-17/h1-11H,12H2,(H,23,24,26)
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]