difluoroagomelatine   

GtoPdb Ligand ID: 7776

Compound class: Synthetic organic
2D Structure
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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
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
MT1 receptor Hs Agonist Full agonist 10.5 pKi - 1
pKi 10.5 (Ki 3x10-11 M) [1]