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

GtoPdb Ligand ID: 3002

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 452.22
XLogP 4.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(CC(=O)[O-])O)CCc1c(C(C)C)n(c(c1c1ccc(cc1)F)C)c1ccccc1
Isomeric SMILES O[C@@H](C[C@H](CC(=O)[O-])O)CCc1c(C(C)C)n(c(c1c1ccc(cc1)F)C)c1ccccc1
InChI InChI=1S/C27H32FNO4/c1-17(2)27-24(14-13-22(30)15-23(31)16-25(32)33)26(19-9-11-20(28)12-10-19)18(3)29(27)21-7-5-4-6-8-21/h4-12,17,22-23,30-31H,13-16H2,1-3H3,(H,32,33)/p-1/t22-,23-/m1/s1
InChI Key JHURQXGATCGLIV-DHIUTWEWSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5R)-7-[4-(4-fluorophenyl)-5-methyl-1-phenyl-2-(propan-2-yl)-1H-pyrrol-3-yl]-3,5-dihydroxyheptanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL436037
GtoPdb PubChem SID 135649753
PubChem CID 56947028
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UniChem Connectivity Search for chemical match using the InChIKey JHURQXGATCGLIV-DHIUTWEWSA-M