[3H]-almorexant

Ligand id: 9465

Name: [3H]-almorexant    

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 50.8
Molecular weight 512.23
XLogP 8.25
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

References
1. 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]
2. 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]