compound 3 [PMID: 9003518]   Click here for help

GtoPdb Ligand ID: 6720

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 16
Topological polar surface area 37.83
Molecular weight 446.36
XLogP 9.32
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(CCC=C(C)C)SCCC(=CCCC=C(CCC=C(CCC1OC1(C)C)C)C)C
Isomeric SMILES CC(CCC=C(C)C)SCC/C(=C/CC/C=C(/CC/C=C(/CCC1OC1(C)C)\C)\C)/C
InChI InChI=1S/C29H50OS/c1-23(2)13-11-18-27(6)31-22-21-26(5)15-10-9-14-24(3)16-12-17-25(4)19-20-28-29(7,8)30-28/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-17+,26-15+
InChI Key CRZHANPLXOIADK-YNWRIEOZSA-N
References
1. Stach D, Zheng YF, Perez AL, Oehlschlager AC, Abe I, Prestwich GD, Hartman PG. (1997)
Synthesis and inhibition studies of sulfur-substituted squalene oxide analogues as mechanism-based inhibitors of 2,3-oxidosqualene-lanosterol cyclase.
J Med Chem, 40 (2): 201-9. [PMID:9003518]