agomelatine   Click here for help

GtoPdb Ligand ID: 198

Synonyms: S20098 | Thymanax® | Valdoxan®
Approved drug PDB Ligand
agomelatine is an approved drug (EMA (2009))
Compound class: Synthetic organic
Comment: Agomelatine is a melatonergic (i.e. it acts as a a melatonin receptor agonist) antidepressant, devoid of the side-effects caused by SSRI, SNRI and tricyclic antidepressants. The drug also has low affinity for 5-HT2C receptors.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 38.33
Molecular weight 243.13
XLogP 2.76
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc2c(c1)c(CCNC(=O)C)ccc2
Isomeric SMILES COc1ccc2c(c1)c(CCNC(=O)C)ccc2
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)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (EMA (2009))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
7392 agomelatine
Synonyms Click here for help
S20098 | Thymanax® | Valdoxan®
Database Links Click here for help
Specialist databases
GPCRdb Ligand agomelatine
Other databases
BindingDB Ligand 50035179
CAS Registry No. 138112-76-2 (source: Scifinder)
ChEMBL Ligand CHEMBL10878
DrugBank Ligand DB06594
DrugCentral Ligand 99
GtoPdb PubChem SID 135649906
PubChem CID 82148
Search Google for chemical match using the InChIKey YJYPHIXNFHFHND-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YJYPHIXNFHFHND
Search PubMed clinical trials agomelatine
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UniChem Compound Search for chemical match using the InChIKey YJYPHIXNFHFHND-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YJYPHIXNFHFHND-UHFFFAOYSA-N
Wikipedia Agomelatine