AF353   Click here for help

GtoPdb Ligand ID: 4125

Synonyms: AF 353 | AF-353
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 96.28
Molecular weight 400.04
XLogP 3.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(C(C)C)c(cc1I)Oc1cnc(nc1N)N
Isomeric SMILES COc1cc(C(C)C)c(cc1I)Oc1cnc(nc1N)N
InChI InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)
InChI Key AATPYXMXFBBKFO-UHFFFAOYSA-N
References
1. Gever JR, Soto R, Henningsen RA, Martin RS, Hackos DH, Panicker S, Rubas W, Oglesby IB, Dillon MP, Milla ME et al.. (2010)
AF-353, a novel, potent and orally bioavailable P2X3/P2X2/3 receptor antagonist.
Br. J. Pharmacol., 160 (6): 1387-98. [PMID:20590629]