Synonyms
Status
Molecule Category UNKNOWN
ATC C01CE03
UNII C7Z4ITI7L7
EPA CompTox DTXSID8045147

Structure

InChI Key ZJKNESGOIKRXQY-UHFFFAOYSA-N
Smiles CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1
InChI
InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N2O2S
Molecular Weight 248.31
AlogP 1.96
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 65.72
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Bioactivity

Mechanism of Action Action Reference
Phosphodiesterase 3 inhibitor INHIBITOR BNF
Protein: Phosphodiesterase 3

Description: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B

Organism : Homo sapiens

Q13370 ENSG00000152270
Protein: Phosphodiesterase 3

Description: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A

Organism : Homo sapiens

Q14432 ENSG00000172572
Assay Description Organism Bioactivity Reference
Inhibition of canine kidney Phosphodiesterase 4 at 0.5 uM Canis lupus familiaris 34.0 %
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 6.41 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 49.7 %
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 -0.11 %

Cross References

Resources Reference
ChEBI 135010
ChEMBL CHEMBL249856
DrugBank DB04880
DrugCentral 1014
FDA SRS C7Z4ITI7L7
Human Metabolome Database HMDB0015599
Guide to Pharmacology 9063
PharmGKB PA164768794
PubChem 53708
SureChEMBL SCHEMBL44049
ZINC ZINC000009225358