(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 |