compound 13b [PMID: 2153213]   Click here for help

GtoPdb Ligand ID: 3005

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 2
Rotatable bonds 10
Topological polar surface area 85
Molecular weight 438.21
XLogP 3.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(CC(=O)[O-])O)CCc1c(cn(c1C(C)C)c1ccccc1)c1ccc(cc1)F
Isomeric SMILES O[C@@H](C[C@H](CC(=O)[O-])O)CCc1c(cn(c1C(C)C)c1ccccc1)c1ccc(cc1)F
InChI InChI=1S/C26H30FNO4/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20/h3-11,16-17,21-22,29-30H,12-15H2,1-2H3,(H,31,32)/p-1/t21-,22-/m1/s1
InChI Key UBFHWBHHCSSZAB-FGZHOGPDSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5R)-7-[4-(4-fluorophenyl)-1-phenyl-2-(propan-2-yl)-1H-pyrrol-3-yl]-3,5-dihydroxyheptanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL162125
GtoPdb PubChem SID 135649750
PubChem CID 56947025
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UniChem Connectivity Search for chemical match using the InChIKey UBFHWBHHCSSZAB-FGZHOGPDSA-M