compound 11nn [PMID: 1656041]   Click here for help

GtoPdb Ligand ID: 3014

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 102.71
Molecular weight 426.17
XLogP 3.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(CC(=O)[O-])O)COc1c(nc2c(c1C(C)C)cccc2)c1ccc(cc1)F
Isomeric SMILES OC(C[C@H](CC(=O)[O-])O)COc1c(nc2c(c1C(C)C)cccc2)c1ccc(cc1)F
InChI InChI=1S/C24H26FNO5/c1-14(2)22-19-5-3-4-6-20(19)26-23(15-7-9-16(25)10-8-15)24(22)31-13-18(28)11-17(27)12-21(29)30/h3-10,14,17-18,27-28H,11-13H2,1-2H3,(H,29,30)/p-1/t17-,18?/m1/s1
InChI Key WFJBUGLKYOMEIA-QNSVNVJESA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R)-6-{[2-(4-fluorophenyl)-4-(propan-2-yl)quinolin-3-yl]oxy}-3,5-dihydroxyhexanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL101497
GtoPdb PubChem SID 135649770
PubChem CID 56947040
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