BX-430   

GtoPdb Ligand ID: 9543

Synonyms: BX430
Compound class: Synthetic organic
Comment: BX-430 is a selective allosteric modulator of the human P2X4 receptor [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 54.02
Molecular weight 410.96
XLogP 4.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(Nc1c(Br)cc(cc1Br)C(C)C)Nc1cccnc1
Isomeric SMILES O=C(Nc1c(Br)cc(cc1Br)C(C)C)Nc1cccnc1
InChI InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
InChI Key JFNKIJKRXKPQCC-UHFFFAOYSA-N
References
1. Ase AR, Honson NS, Zaghdane H, Pfeifer TA, Séguéla P. (2015)
Identification and characterization of a selective allosteric antagonist of human P2X4 receptor channels.
Mol. Pharmacol., 87 (4): 606-16. [PMID:25597706]
2. Jacobson KA, Müller CE. (2016)
Medicinal chemistry of adenosine, P2Y and P2X receptors.
Neuropharmacology, 104: 31-49. [PMID:26686393]
3. North RA, Jarvis MF. (2013)
P2X receptors as drug targets.
Mol. Pharmacol., 83 (4): 759-69. [PMID:23253448]