ONO-8713   Click here for help

GtoPdb Ligand ID: 1921

Synonyms: ONO 8713 | ONO8713
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 11
Topological polar surface area 105.43
Molecular weight 523.13
XLogP 5.49
No. Lipinski's rules broken 2
Click here for help
Canonical SMILES CC(CN(S(=O)(=O)c1ccco1)c1ccc(cc1OCc1ccc(cc1)C=CC(=O)O)C(F)(F)F)C
Isomeric SMILES CC(CN(S(=O)(=O)c1ccco1)c1ccc(cc1OCc1ccc(cc1)/C=C/C(=O)O)C(F)(F)F)C
InChI InChI=1S/C25H24F3NO6S/c1-17(2)15-29(36(32,33)24-4-3-13-34-24)21-11-10-20(25(26,27)28)14-22(21)35-16-19-7-5-18(6-8-19)9-12-23(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31)/b12-9+
1. Boie Y, Stocco R, Sawyer N, Slipetz DM, Ungrin MD, Neuschäfer-Rube F, Püschel GP, Metters KM, Abramovitz M. (1997)
Molecular cloning and characterization of the four rat prostaglandin E2 prostanoid receptor subtypes.
Eur J Pharmacol, 340 (2-3): 227-41. [PMID:9537820]
2. Ruel R, Lacombe P, Abramovitz M, Godbout C, Lamontagne S, Rochette C, Sawyer N, Stocco R, Tremblay NM, Metters KM et al.. (1999)
New class of biphenylene dibenzazocinones as potent ligands for the human EP1 prostanoid receptor.
Bioorg Med Chem Lett, 9 (18): 2699-704. [PMID:10509919]
3. Watanabe K, Kawamori T, Nakatsugi S, Ohta T, Ohuchida S, Yamamoto H, Maruyama T, Kondo K, Narumiya S, Sugimura T et al.. (2000)
Inhibitory effect of a prostaglandin E receptor subtype EP(1) selective antagonist, ONO-8713, on development of azoxymethane-induced aberrant crypt foci in mice.
Cancer Lett, 156 (1): 57-61. [PMID:10840160]