compound 2c [PMID: 2153213]   Click here for help

GtoPdb Ligand ID: 3004

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 9
Topological polar surface area 85
Molecular weight 424.19
XLogP 3.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(CC(=O)[O-])O)CCc1c(C)n(c(c1c1ccc(cc1)F)C)c1ccccc1
Isomeric SMILES O[C@@H](C[C@H](CC(=O)[O-])O)CCc1c(C)n(c(c1c1ccc(cc1)F)C)c1ccccc1
InChI InChI=1S/C25H28FNO4/c1-16-23(13-12-21(28)14-22(29)15-24(30)31)25(18-8-10-19(26)11-9-18)17(2)27(16)20-6-4-3-5-7-20/h3-11,21-22,28-29H,12-15H2,1-2H3,(H,30,31)/p-1/t21-,22-/m1/s1
InChI Key QKLXBIHSGMPUQS-FGZHOGPDSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl]-3,5-dihydroxyheptanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL161829
GtoPdb PubChem SID 135649751
PubChem CID 56947026
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