SB-408124   Click here for help

GtoPdb Ligand ID: 1704

Synonyms: SB 408124 | SB408124
PDB Ligand
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 2
Rotatable bonds 5
Topological polar surface area 57.26
Molecular weight 356.14
XLogP 3.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cc(C)nc2c1cc(F)cc2F)Nc1ccc(cc1)N(C)C
Isomeric SMILES O=C(Nc1cc(C)nc2c1cc(F)cc2F)Nc1ccc(cc1)N(C)C
InChI InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26)
InChI Key JTARFZSNUAGHRB-UHFFFAOYSA-N
References
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. Mould R, Brown J, Marshall FH, Langmead CJ. (2014)
Binding kinetics differentiates functional antagonism of orexin-2 receptor ligands.
Br J Pharmacol, 171 (2): 351-63. [PMID:23692283]