compound 4d [PMID: 2296036]   Click here for help

GtoPdb Ligand ID: 2969

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 1
Rotatable bonds 6
Topological polar surface area 59.42
Molecular weight 419.19
XLogP 5.26
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCc1nc(cc(c1CCC1CC(O)CC(=O)O1)c1ccc(cc1)F)c1ccccc1
Isomeric SMILES CCc1nc(cc(c1CCC1C[C@@H](O)CC(=O)O1)c1ccc(cc1)F)c1ccccc1
InChI InChI=1S/C26H26FNO3/c1-2-24-22(13-12-21-14-20(29)15-26(30)31-21)23(17-8-10-19(27)11-9-17)16-25(28-24)18-6-4-3-5-7-18/h3-11,16,20-21,29H,2,12-15H2,1H3/t20-,21?/m1/s1
InChI Key PNHBRYIAJCYNDA-VQCQRNETSA-N
References
1. Beck G, Kesseler K, Baader E, Bartmann W, Bergmann A, Granzer E, Jendralla H, von Kerekjarto B, Krause R, Paulus E. (1990)
Synthesis and biological activity of new HMG-CoA reductase inhibitors. 1. Lactones of pyridine- and pyrimidine-substituted 3,5-dihydroxy-6-heptenoic (-heptanoic) acids.
J Med Chem, 33 (1): 52-60. [PMID:2296036]