Trade Names
Synonyms
Status
Molecule Category UNKNOWN
ATC N05CH03
UNII SHS4PU80D9
EPA CompTox DTXSID70209826

Structure

InChI Key PTOIAAWZLUQTIO-GXFFZTMASA-N
Smiles CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2
InChI
InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H19NO2
Molecular Weight 245.32
AlogP 2.25
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 1.0
Heavy Atoms 18.0

Bioactivity

Mechanism of Action Action Reference
Melatonin receptor agonist AGONIST FDA
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
Assay Description Organism Bioactivity Reference
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 28.66 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 7.34 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 1.176 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.2 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.04 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.04 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.2 %

Related Entries

Cross References

Resources Reference
ChEBI 79042
ChEMBL CHEMBL2103822
DrugBank DB09071
DrugCentral 4820
FDA SRS SHS4PU80D9
Guide to Pharmacology 7393
PubChem 10220503
SureChEMBL SCHEMBL3505912
ZINC ZINC000004392649