compound 17 [PMID: 15686906]   Click here for help

GtoPdb Ligand ID: 3000

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 3
Rotatable bonds 9
Topological polar surface area 95.58
Molecular weight 456.19
XLogP 4.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(C=Cn1c(nc(c1c1ccc(cc1)F)c1ccc(cc1)F)C(C)C)O)CC(=O)O
Isomeric SMILES O[C@H](C[C@H](/C=C/n1c(nc(c1c1ccc(cc1)F)c1ccc(cc1)F)C(C)C)O)CC(=O)O
InChI InChI=1S/C25H26F2N2O4/c1-15(2)25-28-23(16-3-7-18(26)8-4-16)24(17-5-9-19(27)10-6-17)29(25)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/b12-11+/t20-,21+/m0/s1
InChI Key GQOQQDINYJTQDY-LBNTZDJNSA-N
References
1. Thilagavathi R, Kumar R, Aparna V, Sobhia ME, Gopalakrishnan B, Chakraborti AK. (2005)
Three-dimensional quantitative structure (3-D QSAR) activity relationship studies on imidazolyl and N-pyrrolyl heptenoates as 3-hydroxy-3-methylglutaryl-CoA reductase (HMGR) inhibitors by comparative molecular similarity indices analysis (CoMSIA).
Bioorg Med Chem Lett, 15 (4): 1027-32. [PMID:15686906]