2-methoxy-α,β-didehydro-agomelatine   

GtoPdb Ligand ID: 7775

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 47.56
Molecular weight 271.12
XLogP 2.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc2c(c1C=CNC(=O)C)cc(cc2)OC
Isomeric SMILES COc1ccc2c(c1/C=C/NC(=O)C)cc(cc2)OC
InChI InChI=1S/C16H17NO3/c1-11(18)17-9-8-14-15-10-13(19-2)6-4-12(15)5-7-16(14)20-3/h4-10H,1-3H3,(H,17,18)/b9-8+
InChI Key HMYFXYOFPXZULT-CMDGGOBGSA-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]