compound 11 [PMID: 15261275]

Ligand id: 9415

Name: compound 11 [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 438.03
XLogP 5.62
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-(4-bromo-2-chlorophenyl)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
Database Links
BindingDB Ligand 50412861
ChEMBL Ligand CHEMBL185088
PubChem CID 10048862
Search Google for chemical match using the InChIKey HHNAHVCOGFTMSQ-IRXDYDNUSA-N
Search Google for chemicals with the same backbone HHNAHVCOGFTMSQ
Search UniChem for chemical match using the InChIKey HHNAHVCOGFTMSQ-IRXDYDNUSA-N
Search UniChem for chemicals with the same backbone HHNAHVCOGFTMSQ
Comments
Compound 11 [PMID: 15261275] is a selective, nonpeptidic, small molecule antagonist of orexin receptor 2 (OX2R) [1]. Such compounds are useful tools for investigating the physiological importance of OX2R, and in particular its role in modulating the sleep/wake cycle.