(hydroxymethylphenyl)agomelatine   Click here for help

GtoPdb Ligand ID: 7922

Synonyms: compound 21 [PMID: 18778943]
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 58.56
Molecular weight 349.17
XLogP 3.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)c(CCNC(=O)C)cc(c2)c1cccc(c1)CO
Isomeric SMILES COc1ccc2c(c1)c(CCNC(=O)C)cc(c2)c1cccc(c1)CO
InChI InChI=1S/C22H23NO3/c1-15(25)23-9-8-19-12-20(17-5-3-4-16(10-17)14-24)11-18-6-7-21(26-2)13-22(18)19/h3-7,10-13,24H,8-9,14H2,1-2H3,(H,23,25)
InChI Key BHDVJMSEODZSTD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide
Synonyms Click here for help
compound 21 [PMID: 18778943]
Database Links Click here for help
Specialist databases
GPCRdb Ligand (hydroxymethylphenyl)agomelatine
Other databases
ChEMBL Ligand CHEMBL476131
GtoPdb PubChem SID 249565605
PubChem CID 9798456
Search Google for chemical match using the InChIKey BHDVJMSEODZSTD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BHDVJMSEODZSTD
UniChem Compound Search for chemical match using the InChIKey BHDVJMSEODZSTD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BHDVJMSEODZSTD-UHFFFAOYSA-N