ZK118182   Click here for help

GtoPdb Ligand ID: 1890

Synonyms: ZK 118182 | ZK-118182
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 3
Rotatable bonds 9
Topological polar surface area 86.99
Molecular weight 400.2
XLogP 3.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)COCC=CCC1C(Cl)CC(C1C=CC(C1CCCCC1C)O)O
Isomeric SMILES OC(=O)COC/C=C\C[C@H]1[C@H](Cl)C[C@H]([C@@H]1/C=C/[C@H](C1CCCCC1C)O)O
InChI InChI=1S/C21H33ClO5/c1-14-6-2-3-7-15(14)19(23)10-9-17-16(18(22)12-20(17)24)8-4-5-11-27-13-21(25)26/h4-5,9-10,14-20,23-24H,2-3,6-8,11-13H2,1H3,(H,25,26)/b5-4-,10-9+/t14?,15?,16-,17-,18-,19-,20-/m1/s1
InChI Key JPMWVHYATGJOOX-OSIODEBVSA-N
References
1. Sharif NA, Crider JY, Xu SX, Williams GW. (2000)
Affinities, selectivities, potencies, and intrinsic activities of natural and synthetic prostanoids using endogenous receptors: focus on DP class prostanoids.
J Pharmacol Exp Ther, 293 (2): 321-8. [PMID:10772998]
2. Sharif NA, Davis TL. (2002)
Cloned human EP1 prostanoid receptor pharmacology characterized using radioligand binding techniques.
J Pharm Pharmacol, 54 (4): 539-47. [PMID:11999132]