[3H]SB-674042   Click here for help

GtoPdb Ligand ID: 1706

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 100.36
Molecular weight 448.14
XLogP 5.34
No. Lipinski's rules broken 1
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Canonical SMILES Cc1sc(c(n1)C(=O)N1CCCC1Cc1nnc(o1)c1ccccc1)c1ccccc1F
Isomeric SMILES Cc1nc(c(s1)c1ccccc1F)C(=O)N1CCC[C@H]1Cc1nnc(o1)c1c([3H])cccc1[3H]
InChI InChI=1S/C24H21FN4O2S/c1-15-26-21(22(32-15)18-11-5-6-12-19(18)25)24(30)29-13-7-10-17(29)14-20-27-28-23(31-20)16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-14H2,1H3/t17-/m0/s1/i8T,9T
1. Langmead CJ, Jerman JC, Brough SJ, Scott C, Porter RA, Herdon HJ. (2004)
Characterisation of the binding of [3H]-SB-674042, a novel nonpeptide antagonist, to the human orexin-1 receptor.
Br J Pharmacol, 141 (2): 340-6. [PMID:14691055]
2. Malherbe P, Borroni E, Pinard E, Wettstein JG, Knoflach F. (2009)
Biochemical and electrophysiological characterization of almorexant, a dual orexin 1 receptor (OX1)/orexin 2 receptor (OX2) antagonist: comparison with selective OX1 and OX2 antagonists.
Mol Pharmacol, 76 (3): 618-31. [PMID:19542319]
3. Malherbe P, Roche O, Marcuz A, Kratzeisen C, Wettstein JG, Bissantz C. (2010)
Mapping the binding pocket of dual antagonist almorexant to human orexin 1 and orexin 2 receptors: comparison with the selective OX1 antagonist SB-674042 and the selective OX2 antagonist N-ethyl-2-[(6-methoxy-pyridin-3-yl)-(toluene-2-sulfonyl)-amino]-N-pyridin-3-ylmethyl-acetamide (EMPA).
Mol Pharmacol, 78 (1): 81-93. [PMID:20404073]