(hydroxymethylphenyl)agomelatine   Click here for help

GtoPdb Ligand ID: 7922

Synonyms: compound 21 [PMID: 18778943]
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 58.56
Molecular weight 349.17
XLogP 3.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)c(CCNC(=O)C)cc(c2)c1cccc(c1)CO
Isomeric SMILES COc1ccc2c(c1)c(CCNC(=O)C)cc(c2)c1cccc(c1)CO
InChI InChI=1S/C22H23NO3/c1-15(25)23-9-8-19-12-20(17-5-3-4-16(10-17)14-24)11-18-6-7-21(26-2)13-22(18)19/h3-7,10-13,24H,8-9,14H2,1-2H3,(H,23,25)
InChI Key BHDVJMSEODZSTD-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
MT2 receptor Hs Antagonist Antagonist 9.4 pKi - 1
pKi 9.4 (Ki 3.6x10-10 M) [1]