compound 3 [PMID: 19191557]   Click here for help

GtoPdb Ligand ID: 3126

Compound class: Synthetic organic
Comment: ChEMBL represents this compound without the charges.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 146
Molecular weight 434.03
XLogP 2.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES FC(c1ccc(cc1)c1ccc(cc1)CCCC(P(=O)([O-])[O-])P(=O)([O-])[O-])(F)F
Isomeric SMILES FC(c1ccc(cc1)c1ccc(cc1)CCCC(P(=O)([O-])[O-])P(=O)([O-])[O-])(F)F
InChI InChI=1S/C17H19F3O6P2/c18-17(19,20)15-10-8-14(9-11-15)13-6-4-12(5-7-13)2-1-3-16(27(21,22)23)28(24,25)26/h4-11,16H,1-3H2,(H2,21,22,23)(H2,24,25,26)/p-4
InChI Key UPZLJSDZIBONGH-UHFFFAOYSA-J
References
1. Song Y, Lin FY, Yin F, Hensler M, Rodrígues Poveda CA, Mukkamala D, Cao R, Wang H, Morita CT, González Pacanowska D et al.. (2009)
Phosphonosulfonates are potent, selective inhibitors of dehydrosqualene synthase and staphyloxanthin biosynthesis in Staphylococcus aureus.
J Med Chem, 52 (4): 976-88. [PMID:19191557]