compound 8b [PMID: 1992138]   Click here for help

GtoPdb Ligand ID: 2966

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 4
Topological polar surface area 59.42
Molecular weight 439.14
XLogP 5.65
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(=O)OC(C1)C=Cc1c(nc2c(c1c1ccc(cc1)F)cc(cc2)Cl)C(C)C
Isomeric SMILES O[C@H]1CC(=O)O[C@@H](C1)/C=C/c1c(nc2c(c1c1ccc(cc1)F)cc(cc2)Cl)C(C)C
InChI InChI=1S/C25H23ClFNO3/c1-14(2)25-20(9-8-19-12-18(29)13-23(30)31-19)24(15-3-6-17(27)7-4-15)21-11-16(26)5-10-22(21)28-25/h3-11,14,18-19,29H,12-13H2,1-2H3/b9-8+/t18-,19-/m1/s1
InChI Key FRJJJAKBRKABFA-TYFAACHXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-(propan-2-yl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
Database Links Click here for help
ChEMBL Ligand CHEMBL333258
GtoPdb PubChem SID 135649813
PubChem CID 14229352
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