OLTIPRAZ

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Synonyms
Status
Molecule Category UNKNOWN
UNII 6N510JUL1Y
EPA CompTox DTXSID7021079

Structure

InChI Key CKNAQFVBEHDJQV-UHFFFAOYSA-N
Smiles Cc1c(-c2cnccn2)ssc1=S
InChI
InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6N2S3
Molecular Weight 226.35
AlogP 3.3
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 25.78
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 13.0
Assay Description Organism Bioactivity Reference
Competitive inhibition of human PTP1B catalytic subunit assessed as enzyme inactivation at 50 uM after 15 mins by spectrophotometry Homo sapiens 70.0 %
Competitive inhibition of human PTP1B catalytic subunit assessed as enzyme inactivation at 50 uM after 15 mins by spectrophotometry in presence of 50 mM sodium phosphate Homo sapiens 50.0 %
Competitive inhibition of human PTP1B catalytic subunit assessed as enzyme inactivation at 50 uM after 1 hr by spectrophotometry Homo sapiens 97.0 %
Reduction of insulin-induced HIF-1 alpha expression in human HCT116 cells at 30 uM by western blot analysis Homo sapiens 48.0 %
Reduction of insulin-induced HIF-1 alpha target gene expression in human HCT116 cells assessed as decrease in VEGF expression at 30 uM by RT-PCR analysis Homo sapiens 36.0 %
Reduction of insulin-induced HIF-1 alpha target gene expression in human HCT116 cells assessed as decrease in Glut-1 expression at 30 uM by RT-PCR analysis Homo sapiens 59.0 %
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 5.22 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 101.63 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 100.36 %
SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 210.0 nM SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 620.0 nM
MERS 3CL-Pro protease inhibition percentage at 10 µM by FRET kind of response from peptide substrate Middle East respiratory syndrome 10.0 % MERS 3CL-Pro protease inhibition percentage at 10 µM by FRET kind of response from peptide substrate Middle East respiratory syndrome 0.0 %
Chymotrypsin inhibition percentage at 10 µM by FRET kind of response from peptide substrate Homo sapiens 9.89 %
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 0.03 % 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 0.24 % 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 0.24 % 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 0.03 %

Cross References

Resources Reference
ChEBI 77319
ChEMBL CHEMBL178459
DrugBank DB12539
FDA SRS 6N510JUL1Y
Human Metabolome Database HMDB0041967
PubChem 47318
SureChEMBL SCHEMBL241164
ZINC ZINC000000001852
CONTENTS