GR 63799   Click here for help

GtoPdb Ligand ID: 1937

Synonyms: GR-63799 | GR-63799X | GR63799
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 17
Topological polar surface area 131.39
Molecular weight 587.25
XLogP 4.04
No. Lipinski's rules broken 1
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Canonical SMILES OC(COC1C(O)CC(=O)C1CC=CCCCC(=O)Oc1ccc(cc1)NC(=O)c1ccccc1)COc1ccccc1
Isomeric SMILES O[C@H](CO[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)Oc1ccc(cc1)NC(=O)c1ccccc1)COc1ccccc1
InChI InChI=1S/C34H37NO8/c36-26(22-41-27-13-7-4-8-14-27)23-42-33-29(30(37)21-31(33)38)15-9-1-2-10-16-32(39)43-28-19-17-25(18-20-28)35-34(40)24-11-5-3-6-12-24/h1,3-9,11-14,17-20,26,29,31,33,36,38H,2,10,15-16,21-23H2,(H,35,40)/b9-1-/t26-,29-,31+,33+/m0/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
EP3 receptor Mm Agonist Partial agonist 8.7 pKi - 3
pKi 8.7 (Ki 1.9x10-9 M) [3]
EP3 receptor Hs Agonist Agonist 8.3 pKi - 1
pKi 8.3 (Ki 4.8x10-9 M) EP3-III isoform [1]
EP3 receptor Rn Agonist Agonist 7.1 pKi - 2
pKi 7.1 (Ki 7.3x10-8 M) EP3α isoform [2]