compound 1 [PMID: 15261275]

Ligand id: 1702

Name: compound 1 [PMID: 15261275]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 59.59
Molecular weight 404.07
XLogP 5.52
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

References
1. McAtee LC, Sutton SW, Rudolph DA, Li X, Aluisio LE, Phuong VK, Dvorak CA, Lovenberg TW, Carruthers NI, Jones TK. (2004)
Novel substituted 4-phenyl-[1,3]dioxanes: potent and selective orexin receptor 2 (OX(2)R) antagonists.
Bioorg Med Chem Lett14: 4225-4229. [PMID:15261275]