Synonyms
Status
Molecule Category UNKNOWN
ATC M01AB04
UNII 822G987U9J
EPA CompTox DTXSID9023754

Structure

InChI Key ZXVNMYWKKDOREA-UHFFFAOYSA-N
Smiles Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14ClNO3
Molecular Weight 291.73
AlogP 2.85
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 59.3
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Analgesic activity determined by its ability to inhibit phenylbenzoquinone (PBQ, ip) induced abdominal writhing at dose of 30 mg/kg Mus musculus 70.0 %
Antiinflammatory activity was evaluated by the inhibition of rat carrageenan foot edema (CFE) assay at the dose of 1 mg/kg Rattus norvegicus 61.0 %
Antiinflammatory activity was evaluated by the inhibition of rat carrageenan foot edema (CFE) assay at the dose of 3 mg/kg Rattus norvegicus 82.0 %
Inhibition of human H-PGDS expressed in Escherichia coli BL21 assessed as rate of glutathione-chloro-dinitro benzene conjugation at 50 uM Homo sapiens 0.0 %
Time dependent inhibition of CYP1A2 (unknown origin) at 100 uM by LC/MS system Homo sapiens 10.0 %
Time dependent inhibition of CYP2B6 (unknown origin) at 100 uM by LC/MS system Homo sapiens 10.0 %
Time dependent inhibition of CYP2C9 (unknown origin) at 100 uM by LC/MS system Homo sapiens 10.0 %
Time dependent inhibition of CYP2C19 in human liver microsomes at 100 uM by LC/MS system Homo sapiens 10.0 %
Time dependent inhibition of CYP2D6 (unknown origin) at 100 uM by LC/MS system Homo sapiens 10.0 %
Time dependent inhibition of CYP3A4 (unknown origin) at 100 uM by LC/MS system Homo sapiens 10.0 %
Time dependent inhibition of CYP2C8 (unknown origin) at 100 uM by LC/MS system Homo sapiens 10.0 %
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 48.5 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 11.93 %
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 -0.01 % 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 -0.01 %

Related Entries

Cross References

Resources Reference
ChEBI 35859
ChEMBL CHEMBL19490
DrugBank DB04828
DrugCentral 2871
FDA SRS 822G987U9J
PDB ZOM
PharmGKB PA166049188
PubChem 5733
SureChEMBL SCHEMBL25735
ZINC ZINC000000057537