ONO-8711   Click here for help

GtoPdb Ligand ID: 1920

Synonyms: ONO 8711 | ONO8711
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 91.85
Molecular weight 439.16
XLogP 5.8
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCCC=CC1C2CCC(C1CNS(=O)(=O)c1ccc(cc1C)Cl)CC2
Isomeric SMILES OC(=O)CCC/C=C\[C@H]1C2CCC([C@@H]1CNS(=O)(=O)c1ccc(cc1C)Cl)CC2
InChI InChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20-/m0/s1
InChI Key VVEXPDRCGCQELD-CFDZEDGGSA-N
References
1. 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]
2. Watanabe K, Kawamori T, Nakatsugi S, Ohta T, Ohuchida S, Yamamoto H, Maruyama T, Kondo K, Ushikubi F, Narumiya S et al.. (1999)
Role of the prostaglandin E receptor subtype EP1 in colon carcinogenesis.
Cancer Res, 59 (20): 5093-6. [PMID:10537280]