compound 4i [PMID: 2296036]   Click here for help

GtoPdb Ligand ID: 2968

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 59.42
Molecular weight 433.21
XLogP 5.55
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(CCc2c(nc(cc2c2ccc(cc2)F)c2ccccc2)C(C)C)OC(=O)C1
Isomeric SMILES O[C@@H]1CC(CCc2c(nc(cc2c2ccc(cc2)F)c2ccccc2)C(C)C)OC(=O)C1
InChI InChI=1S/C27H28FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-11,16-17,21-22,30H,12-15H2,1-2H3/t21-,22?/m1/s1
InChI Key QVBVQHTXLPNXEY-ZMFCMNQTSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4R)-6-{2-[4-(4-fluorophenyl)-6-phenyl-2-(propan-2-yl)pyridin-3-yl]ethyl}-4-hydroxyoxan-2-one
Database Links Click here for help
ChEMBL Ligand CHEMBL156695
GtoPdb PubChem SID 135649808
PubChem CID 44370459
Search Google for chemical match using the InChIKey QVBVQHTXLPNXEY-ZMFCMNQTSA-N
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UniChem Compound Search for chemical match using the InChIKey QVBVQHTXLPNXEY-ZMFCMNQTSA-N
UniChem Connectivity Search for chemical match using the InChIKey QVBVQHTXLPNXEY-ZMFCMNQTSA-N