Ligand id: 9303

Name: ACT-462206

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 84.09
Molecular weight 388.15
XLogP 4.04
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Boss C, Roch-Brisbare C, Steiner MA, Treiber A, Dietrich H, Jenck F, von Raumer M, Sifferlen T, Brotschi C, Heidmann B et al.. (2014)
Structure-activity relationship, biological, and pharmacological characterization of the proline sulfonamide ACT-462206: a potent, brain-penetrant dual orexin 1/orexin 2 receptor antagonist.
ChemMedChem, 9 (11): 2486-96. [PMID:25147058]
2. Hoch M, van Gorsel H, van Gerven J, Dingemanse J. (2014)
Entry-into-humans study with ACT-462206, a novel dual orexin receptor antagonist, comparing its pharmacodynamics with almorexant.
J Clin Pharmacol, 54 (9): 979-86. [PMID:24691844]