ONO-8713   Click here for help

GtoPdb Ligand ID: 1921

Synonyms: ONO 8713 | ONO8713
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 1
Rotatable bonds 11
Topological polar surface area 105.43
Molecular weight 523.13
XLogP 5.49
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(CN(S(=O)(=O)c1ccco1)c1ccc(cc1OCc1ccc(cc1)C=CC(=O)O)C(F)(F)F)C
Isomeric SMILES CC(CN(S(=O)(=O)c1ccco1)c1ccc(cc1OCc1ccc(cc1)/C=C/C(=O)O)C(F)(F)F)C
InChI InChI=1S/C25H24F3NO6S/c1-17(2)15-29(36(32,33)24-4-3-13-34-24)21-11-10-20(25(26,27)28)14-22(21)35-16-19-7-5-18(6-8-19)9-12-23(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31)/b12-9+
InChI Key LOQMSUDLLHPPHQ-FMIVXFBMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-3-[4-[[2-(furan-2-ylsulfonyl-(2-methylpropyl)amino)-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
Synonyms Click here for help
ONO 8713 | ONO8713
Database Links Click here for help
Specialist databases
GPCRdb Ligand ONO-8713
Other databases
GtoPdb PubChem SID 135650766
PubChem CID 9936595
Search Google for chemical match using the InChIKey LOQMSUDLLHPPHQ-FMIVXFBMSA-N
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UniChem Connectivity Search for chemical match using the InChIKey LOQMSUDLLHPPHQ-FMIVXFBMSA-N