SB-568849   Click here for help

GtoPdb Ligand ID: 1312

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 50.8
Molecular weight 472.2
XLogP 5.6
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCNCCOc1ccc(cc1OC)N(C(=O)c1ccc(cc1)c1ccc(cc1)C(F)(F)F)C
Isomeric SMILES CCNCCOc1ccc(cc1OC)N(C(=O)c1ccc(cc1)c1ccc(cc1)C(F)(F)F)C
InChI InChI=1S/C26H27F3N2O3/c1-4-30-15-16-34-23-14-13-22(17-24(23)33-3)31(2)25(32)20-7-5-18(6-8-20)19-9-11-21(12-10-19)26(27,28)29/h5-14,17,30H,4,15-16H2,1-3H3
InChI Key SCEZYQWIHJHQDL-UHFFFAOYSA-N
References
1. Witty DR, Bateson J, Hervieu GJ, Al-Barazanji K, Jeffrey P, Hamprecht D, Haynes A, Johnson CN, Muir AI, O'Hanlon PJ et al.. (2006)
Discovery of potent and stable conformationally constrained analogues of the MCH R1 antagonist SB-568849.
Bioorg Med Chem Lett, 16 (18): 4872-8. [PMID:16839763]