I-BOP   

GtoPdb Ligand ID: 1938

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 75.99
Molecular weight 512.11
XLogP 4.89
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CCCC=CCC1C2CCC(C1C=CC(COc1ccc(cc1)I)O)O2
Isomeric SMILES OC(=O)CCC/C=C\C[C@H]1[C@@H]2CC[C@H]([C@@H]1/C=C/[C@H](COc1ccc(cc1)I)O)O2
InChI InChI=1S/C23H29IO5/c24-16-7-10-18(11-8-16)28-15-17(25)9-12-20-19(21-13-14-22(20)29-21)5-3-1-2-4-6-23(26)27/h1,3,7-12,17,19-22,25H,2,4-6,13-15H2,(H,26,27)/b3-1-,12-9+/t17-,19-,20-,21+,22-/m1/s1
InChI Key UYFMSCHBODMWON-HBHIRWTLSA-N
References
1. Kiriyama M, Ushikubi F, Kobayashi T, Hirata M, Sugimoto Y, Narumiya S. (1997)
Ligand binding specificities of the eight types and subtypes of the mouse prostanoid receptors expressed in Chinese hamster ovary cells.
Br. J. Pharmacol., 122 (2): 217-24. [PMID:9313928]
2. Mayeux PR, Morinelli TA, Williams TC, Hazard ES, Mais DE, Oatis JE, Baron DA, Halushka PV. (1991)
Differential effect of pH on thromboxane A2/prostaglandin H2 receptor agonist and antagonist binding in human platelets.
J. Biol. Chem., 266 (21): 13752-8. [PMID:1830308]