ONO-8711   Click here for help

GtoPdb Ligand ID: 1920

Synonyms: ONO 8711 | ONO8711
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 2
Rotatable bonds 9
Topological polar surface area 91.85
Molecular weight 439.16
XLogP 5.8
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCCC=CC1C2CCC(C1CNS(=O)(=O)c1ccc(cc1C)Cl)CC2
Isomeric SMILES OC(=O)CCC/C=C\[C@H]1C2CCC([C@@H]1CNS(=O)(=O)c1ccc(cc1C)Cl)CC2
InChI InChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20-/m0/s1
InChI Key VVEXPDRCGCQELD-CFDZEDGGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-6-[(7S,8R)-7-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-8-bicyclo[2.2.2]octanyl]hex-5-enoic acid
Synonyms Click here for help
ONO 8711 | ONO8711
Database Links Click here for help
CAS Registry No. 216158-34-8 (source: Scifinder)
ChEMBL Ligand CHEMBL1628612
GtoPdb PubChem SID 135650765
PubChem CID 9824507
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