MF266-1   Click here for help

GtoPdb Ligand ID: 6068

Compound class: Synthetic organic
Comment: Note that Clark et al (2008, PMID:18287210) depict this compound as a chloride salt.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 90.82
Molecular weight 491.06
XLogP 5.71
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(c(c1)c1ccsc1c1cncc(c1)C(C(F)(F)F)(O)O)OCc1ccccc1
Isomeric SMILES Clc1ccc(c(c1)c1ccsc1c1cncc(c1)C(C(F)(F)F)(O)O)OCc1ccccc1
InChI InChI=1S/C24H17ClF3NO3S/c25-18-6-7-21(32-14-15-4-2-1-3-5-15)20(11-18)19-8-9-33-22(19)16-10-17(13-29-12-16)23(30,31)24(26,27)28/h1-13,30-31H,14H2
InChI Key JCCQFQOPADDTRS-UHFFFAOYSA-N
References
1. Clark P, Rowland SE, Denis D, Mathieu MC, Stocco R, Poirier H, Burch J, Han Y, Audoly L, Therien AG et al.. (2008)
MF498 [N-{[4-(5,9-Diethoxy-6-oxo-6,8-dihydro-7H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylbenzyl]sulfonyl}-2-(2-methoxyphenyl)acetamide], a selective E prostanoid receptor 4 antagonist, relieves joint inflammation and pain in rodent models of rheumatoid and osteoarthritis.
J Pharmacol Exp Ther, 325 (2): 425-34. [PMID:18287210]