compound 1c [Brown et al., 1997]   Click here for help

GtoPdb Ligand ID: 3105

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 7
Topological polar surface area 49.77
Molecular weight 367.21
XLogP 3.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)CCc1ccc(c(c1)CC=C)C#CC1(O)CN2CCC1CC2
Isomeric SMILES CCOC(=O)CCc1ccc(c(c1)CC=C)C#CC1(O)CN2CCC1CC2
InChI InChI=1S/C23H29NO3/c1-3-5-20-16-18(7-9-22(25)27-4-2)6-8-19(20)10-13-23(26)17-24-14-11-21(23)12-15-24/h3,6,8,16,21,26H,1,4-5,7,9,11-12,14-15,17H2,2H3
InChI Key FBPJEWKDFUWVKV-UHFFFAOYSA-N
References
1. Brown GR, Foubister AJ, Freeman S, McTaggart F, Mirrlees DJ, Reid AC, Smith GJ, Taylor MJ, Thomason DA, Whittamore PRO. (1997)
Novel optimised quinuclidine squalene synthase inhibitors.
Bioorg Med Chem Lett, 7 (5): 597-600. DOI: 10.1016/S0960-894X(97)00053-X