Structure

InChI Key QRZAKQDHEVVFRX-UHFFFAOYSA-N
Smiles O=C(O)Cc1ccc(-c2ccccc2)cc1
InChI
InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12O2
Molecular Weight 212.25
AlogP 2.98
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 37.3
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Analgesic activity in mouse assessed as inhibition of acetic acid-induced writhing at 10 mg/kg, po relative to control Mus musculus 68.6 %
DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid) Homo sapiens 894.0 nM
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 4.64 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 8.275 %
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 -0.06 % 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 -0.06 %

Cross References

Resources Reference
ChEBI 31597
ChEMBL CHEMBL413965
DrugBank DB07477
DrugCentral 1141
FDA SRS 94WNJ5U8L7
PDB BP4
PharmGKB PA166049177
PubChem 3332
SureChEMBL SCHEMBL26084
ZINC ZINC000000002318