isoamyl-agomelatine   Click here for help

GtoPdb Ligand ID: 7781

Compound class: Synthetic organic
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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 8
Topological polar surface area 38.33
Molecular weight 313.2
XLogP 5.31
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)c(CCNC(=O)C)cc(c2)CCC(C)C
Isomeric SMILES COc1ccc2c(c1)c(CCNC(=O)C)cc(c2)CCC(C)C
InChI InChI=1S/C20H27NO2/c1-14(2)5-6-16-11-17-7-8-19(23-4)13-20(17)18(12-16)9-10-21-15(3)22/h7-8,11-14H,5-6,9-10H2,1-4H3,(H,21,22)
InChI Key DGWFQLYAVLGONI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-[7-methoxy-3-(3-methylbutyl)naphthalen-1-yl]ethyl]acetamide
Database Links Click here for help
Specialist databases
GPCRdb Ligand isoamyl-agomelatine
Other databases
ChEMBL Ligand CHEMBL1946226
GtoPdb PubChem SID 223366114
PubChem CID 57381997
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UniChem Compound Search for chemical match using the InChIKey DGWFQLYAVLGONI-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DGWFQLYAVLGONI-UHFFFAOYSA-N