TRETAZICAR

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Synonyms
Status
Molecule Category UNKNOWN
UNII 7865D5D01M
EPA CompTox DTXSID00176335

Structure

InChI Key WOCXQMCIOTUMJV-UHFFFAOYSA-N
Smiles NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI
InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8N4O5
Molecular Weight 252.19
AlogP 0.42
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 132.38
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Growth inhibitory potency against NTR-Transfected (nitroreductase) mouse mammary cell line known as EMT6-NTRpuro cell line Mus musculus 98.0 nM
In vitro for cytotoxicity against SKOV-3 cells in the presence of 1 mM NADH co-factor Homo sapiens 760.0 nM
Growth inhibitory potency against NTR-Transfected (nitroreductase) human ovarian cell line known as SKOV3-NTR neo cell line Homo sapiens 640.0 nM
Cytotoxicity in T79-A3 (NR-positive) cell lines Escherichia coli 890.0 nM
Inhibitory activity against V79 (chinese hamster fibroblast) cell line with Escherichia coli nitroreductase combination after 72 hours drug exposure Cricetulus griseus 36.0 nM
Inhibitory activity against V79 (chinese hamster fibroblast) cell line with Escherichia coli nitroreductase combination after 1 hour drug exposure Cricetulus griseus 310.0 nM
Growth inhibitory potency against NTR-Transfected (nitroreductase) chinese hamster fibroblast known as V79-NTRpuro cell line Cricetulus griseus 260.0 nM
Antiproliferative activity against NTR expressing chinese hamster V79 cells after 72 hrs Cricetulus griseus 36.0 nM
Antiproliferative activity against NTR expressing chinese hamster V79 cells after 1 hr Cricetulus griseus 310.0 nM
Antiproliferative activity against chinese hamster V79 NTRpuro cells after 18 hrs Cricetulus griseus 260.0 nM
Antiproliferative activity against mouse EMT6 NTRpuro cells after 18 hrs Mus musculus 98.0 nM
Antiproliferative activity against human Skov3 NTRneo cells after 18 hrs Homo sapiens 640.0 nM
Cytotoxicity against NQO2 expressing human RT112 cells in presence of NRH cofactor by MTT assay Homo sapiens 150.0 nM
Antimicrobial activity against Trypanosoma brucei Trypanosoma brucei 540.0 nM
Antitrypanosomal activity against Trypanosoma cruzi clone Cl-Brener infected in african green monkey Vero cells assessed as growth inhibition after 3 days by luciferase reporter gene assay Trypanosoma cruzi 570.0 nM
Cytotoxicity against Chinese hamster T116 cells expressing Escherichia coli Nitroreductase assessed as reduction in cell viability after 3 days by SRB assay Cricetulus griseus 30.0 nM
Cytotoxicity against Chinese hamster 186/6 cells expressing rat NQO1 assessed as reduction in cell viability after 3 days by SRB assay Cricetulus griseus 50.0 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 -1.29 %
Cytotoxicity against human PC3 cells expressing Staphylococcus saprophyticus nitroreductase NtrB assessed as reduction in cell viability in presence of NADH as cofactor after 48 hrs by SRB assay Homo sapiens 1.792 nM
Cytotoxicity against human PC3 cells assessed as reduction in cell viability measured after 48 hrs in presence of Staphylococcus saprophyticus nitroreductase and NADH by SRB assay Homo sapiens 1.792 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 22.62 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 7.13 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -18.4 %
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 0.04 % 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 -0.12 % 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 -0.15 % 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 -0.12 % 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 -0.15 % 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 0.04 %

Cross References

Resources Reference
ChEMBL CHEMBL23330
DrugBank DB04253
FDA SRS 7865D5D01M
PDB CB1
PubChem 89105
SureChEMBL SCHEMBL366755
ZINC ZINC000004475105
CONTENTS