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

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 Lett, 14: 4225-4229. [PMID:15261275]