evatanepag   

GtoPdb Ligand ID: 1929

Synonyms: CJ042794 | CP-533536 | CP533536
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 105.18
Molecular weight 468.17
XLogP 4.39
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)COc1cccc(c1)CN(S(=O)(=O)c1cccnc1)Cc1ccc(cc1)C(C)(C)C
Isomeric SMILES OC(=O)COc1cccc(c1)CN(S(=O)(=O)c1cccnc1)Cc1ccc(cc1)C(C)(C)C
InChI InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
InChI Key WOHRHWDYFNWPNG-UHFFFAOYSA-N
References
1. Cameron KO, Lefker BA, Ke HZ, Li M, Zawistoski MP, Tjoa CM, Wright AS, DeNinno SL, Paralkar VM, Owen TA et al.. (2009)
Discovery of CP-533536: an EP2 receptor selective prostaglandin E2 (PGE2) agonist that induces local bone formation.
Bioorg. Med. Chem. Lett., 19 (7): 2075-8. [PMID:19250823]
2. Murase A, Taniguchi Y, Tonai-Kachi H, Nakao K, Takada J. (2008)
In vitro pharmacological characterization of CJ-042794, a novel, potent, and selective prostaglandin EP(4) receptor antagonist.
Life Sci., 82 (3-4): 226-32. [PMID:18155068]