AGOMELATINE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: N06AX22
UNII: 137R1N49AD

Structure
InChI Key YJYPHIXNFHFHND-UHFFFAOYSA-N
Smile COc1ccc2cccc(CCNC(C)=O)c2c1
InChI
InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17NO2
Molecular Weight 243.31
AlogP 2.53
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 38.33
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Melatonin receptor agonist DOI PubMed PubMed
Primary Target
MT1 receptor
MT2 receptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine-derivative receptor (family A GPCR) Melatonin receptor
0-0 0 - 0-0 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 630-708 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Depressive Disorder 4 D003866 ClinicalTrials
Dementia 3 D003704 ClinicalTrials
Depressive Disorder, Major 3 D003865 ClinicalTrials
Anxiety 3 D001007 ClinicalTrials
Schizophrenia 3 D012559 ClinicalTrials
Obsessive-Compulsive Disorder 2 D009771 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 138112-76-2
ChEBI 134990
ChEMBL CHEMBL10878
DrugBank DB06594
DrugCentral 99
EPA CompTox DTXSID3057642
FDA SRS 137R1N49AD
Human Metabolome Database HMDB0015636
Guide to Pharmacology 198
PDB AWY
PharmGKB PA165958363
PubChem 82148
SureChEMBL SCHEMBL114476
ZINC ZINC000000005608
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