(hydroxymethylphenyl)agomelatine


SMILES COc1ccc2c(c1)c(CCNC(=O)C)cc(c2)c1cccc(c1)CO
InChIKey BHDVJMSEODZSTD-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Molecular weight (Da) 349.2

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
MT2 MTR1B Human Melatonin A pKi 9.4 9.4 9.4 Guide to Pharmacology
MT2 MTR1B Human Melatonin A pKi 9.44 9.44 9.44 ChEMBL
MT1 MTR1A Human Melatonin A pKi 6.56 6.56 6.56 ChEMBL
MT2 MTR1B Human Melatonin A pKi 9.44 9.44 9.44 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
MT2 MTR1B Human Melatonin A pEC50 9.12 9.12 9.12 ChEMBL