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
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
EP4 receptor Hs Antagonist Antagonist 8.6 pKi - 2
pKi 8.6 (Ki 2.51x10-9 M) [2]
EP2 receptor Rn Agonist Full agonist 9.5 pEC50 - 1
pEC50 9.5 (EC50 3x10-10 M) [1]
EP2 receptor Rn Agonist Full agonist 7.3 pIC50 - 1
pIC50 7.3 (IC50 5.01x10-8 M) [1]