Synonyms
Status
Molecule Category UNKNOWN
UNII 1JK12GX30N
EPA CompTox DTXSID2020923

Structure

InChI Key NGHTXZCKLWZPGK-UHFFFAOYSA-N
Smiles Cc1cccc(C)c1NC(=O)CN1CCCC1=O
InChI
InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18N2O2
Molecular Weight 246.31
AlogP 1.86
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 49.41
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Inhibition of human FAAH at 1 uM Homo sapiens -15.74 %
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 9.11 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 31.55 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -0.04488 %
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 -0.11 % 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 -0.11 % 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 %

Related Entries

Cross References

Resources Reference
ChEBI 135004
ChEMBL CHEMBL260829
DrugBank DB13082
DrugCentral 3376
FDA SRS 1JK12GX30N
PubChem 71157
SureChEMBL SCHEMBL135856
ZINC ZINC000000003788