Ligand id: 4115

Name: A317491

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 141.44
Molecular weight 565.17
XLogP 7.76
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. González-Rodríguez S, Pevida M, Roques BP, Fournié-Zaluski MC, Hidalgo A, Menéndez L, Baamonde A. (2009)
Involvement of enkephalins in the inhibition of osteosarcoma-induced thermal hyperalgesia evoked by the blockade of peripheral P2X3 receptors.
Neurosci Lett., 465 (3): 285-9. [PMID:19765404]
2. Jarvis MF, Burgard EC, McGaraughty S, Honore P, Lynch K, Brennan TJ, Subieta A, Van Biesen T, Cartmell J, Bianchi B et al.. (2002)
A-317491, a novel potent and selective non-nucleotide antagonist of P2X3 and P2X2/3 receptors, reduces chronic inflammatory and neuropathic pain in the rat.
Proc. Natl. Acad. Sci. U.S.A., 99 (26): 17179-84. [PMID:12482951]