PRITELIVIR

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Synonyms
Status
Molecule Category UNKNOWN
UNII 07HQ1TJ4JE
EPA CompTox DTXSID70188344

Structure

InChI Key IVZKZONQVYTCKC-UHFFFAOYSA-N
Smiles Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
InChI
InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18N4O3S2
Molecular Weight 402.5
AlogP 2.37
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 106.25
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Bioactivity

Mechanism of Action Action Reference
Helicase/primase inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Lyase
- - - 13 -
Assay Description Organism Bioactivity Reference
Inhibition of recombinant human Carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay Homo sapiens 323.0 nM
Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay Homo sapiens 12.8 nM
Inhibition of recombinant human Carbonic anhydrase 5A assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay Homo sapiens 474.0 nM
Inhibition of recombinant human Carbonic anhydrase 5B assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay Homo sapiens 389.0 nM
Inhibition of recombinant human Carbonic anhydrase 9 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay Homo sapiens 81.0 nM
Inhibition of recombinant human Carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay Homo sapiens 77.2 nM
Inhibition of carbonic anhydrase in mouse whole blood assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay Mus musculus 134.0 nM
Inhibition of carbonic anhydrase in rat whole blood assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay Rattus norvegicus 115.0 nM
Inhibition of carbonic anhydrase in human whole blood assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay Homo sapiens 65.3 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 6.0 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 1.676 %
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 -0.03 %

Cross References

Resources Reference
ChEMBL CHEMBL4069597
DrugBank DB11844
FDA SRS 07HQ1TJ4JE
PubChem 491941
SureChEMBL SCHEMBL1074614
ZINC ZINC000003955689
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