AGOMELATINE

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Synonyms
Status
Molecule Category Free-form
ATC N06AX22
UNII 137R1N49AD
EPA CompTox DTXSID3057642

Structure

InChI Key YJYPHIXNFHFHND-UHFFFAOYSA-N
Smiles 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

Mechanism of Action Action Reference
Melatonin receptor agonist AGONIST DOI PubMed PubMed
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 receptor Serotonin receptor
- - - 630-708 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine-derivative receptor (family A GPCR) Melatonin receptor
0.06918-10.1 0.0761 - 0.06-0.54 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Gallus gallus
- - - 0.54-0.67 -
Homo sapiens
0.06918-2.72 - - 0.06-708 20.2-26.6
Mus musculus
- - - - 8.4
Ovis aries
- 0.0761 - 0.1 -
Rattus norvegicus
1.4-2.1 - - 0.14-1.2 -
Xenopus laevis
0.35 - - - -

Target Conservation

Protein: Serotonin 2c (5-HT2c) receptor
Description: 5-hydroxytryptamine receptor 2C
Organism : Homo sapiens
P28335 ENSG00000147246
Protein: Melatonin receptor
Description: Melatonin receptor type 1A
Organism : Homo sapiens
P48039 ENSG00000168412
Protein: Melatonin receptor
Description: Melatonin receptor type 1B
Organism : Homo sapiens
P49286 ENSG00000134640

Cross References

Resources Reference
ChEBI 134990
ChEMBL CHEMBL10878
DrugBank DB06594
DrugCentral 99
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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