difluoroagomelatine   

GtoPdb Ligand ID: 7776

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 38.33
Molecular weight 279.11
XLogP 3.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc2c(c1)c(CCNC(=O)C(F)F)ccc2
Isomeric SMILES COc1ccc2c(c1)c(CCNC(=O)C(F)F)ccc2
InChI InChI=1S/C15H15F2NO2/c1-20-12-6-5-10-3-2-4-11(13(10)9-12)7-8-18-15(19)14(16)17/h2-6,9,14H,7-8H2,1H3,(H,18,19)
InChI Key UTLRQLQDJLNKNY-UHFFFAOYSA-N
References
1. Ettaoussi M, Sabaouni A, Rami M, Boutin JA, Delagrange P, Renard P, Spedding M, Caignard DH, Berthelot P, Yous S. (2012)
Design, synthesis and pharmacological evaluation of new series of naphthalenic analogues as melatoninergic (MT1/MT2) and serotoninergic 5-HT2C dual ligands (I).
Eur J Med Chem, 49: 310-23. [PMID:22301214]