Structure

InChI Key DKJJVAGXPKPDRL-UHFFFAOYSA-N
Smiles O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O
InChI
InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9ClO6P2S
Molecular Weight 318.61
AlogP 2.07
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 115.06
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 23.32 %
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 0.05 % 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 0.05 %

Cross References

Resources Reference
ChEBI 9598
ChEMBL CHEMBL1350
DrugBank DB01133
DrugCentral 2666
FDA SRS 6PNS59HP4Y
Human Metabolome Database HMDB0015265
Guide to Pharmacology 7604
KEGG C08141
PharmGKB PA451688
PubChem 60937
SureChEMBL SCHEMBL18988
ZINC ZINC000001531010