Tretazicar
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Identification
- Generic Name
- Tretazicar
- DrugBank Accession Number
- DB04253
- Background
Tretazicar is under investigation in clinical trial NCT00746590 (Study of Anti-tumour Effects and Safety of Prolarix™ in Hepatocellular Carcinoma).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 252.1836
Monoisotopic: 252.049469386 - Chemical Formula
- C9H8N4O5
- Synonyms
- Tretazicar
- External IDs
- CB-1954
- CB1954
- NSC-115829
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URibosyldihydronicotinamide dehydrogenase [quinone] Not Available Humans UOxygen-insensitive NAD(P)H nitroreductase Not Available Escherichia coli (strain K12) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Drug Interaction Integrate drug-drug
interactions in your softwareAmbroxol The risk or severity of methemoglobinemia can be increased when Tretazicar is combined with Ambroxol. Articaine The risk or severity of methemoglobinemia can be increased when Tretazicar is combined with Articaine. Benzocaine The risk or severity of methemoglobinemia can be increased when Tretazicar is combined with Benzocaine. Benzyl alcohol The risk or severity of methemoglobinemia can be increased when Tretazicar is combined with Benzyl alcohol. Bupivacaine The risk or severity of methemoglobinemia can be increased when Tretazicar is combined with Bupivacaine. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Aniline and substituted anilines
- Direct Parent
- Dinitroanilines
- Alternative Parents
- Aminobenzamides / Benzamides / Phenylaziridines / Indoles / Nitrobenzenes / Benzoyl derivatives / Dialkylarylamines / Nitroaromatic compounds / Amino acids and derivatives / Primary carboxylic acid amides show 8 more
- Substituents
- Allyl-type 1,3-dipolar organic compound / Amine / Amino acid or derivatives / Aminobenzamide / Aminobenzoic acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Aziridine / Benzamide / Benzoic acid or derivatives show 26 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7865D5D01M
- CAS number
- 21919-05-1
- InChI Key
- WOCXQMCIOTUMJV-UHFFFAOYSA-N
- 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)
- IUPAC Name
- 5-(aziridin-1-yl)-2,4-dinitrobenzamide
- SMILES
- NC(=O)C1=CC(N2CC2)=C(C=C1[N+]([O-])=O)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 89105
- PubChem Substance
- 46509068
- ChemSpider
- 80403
- BindingDB
- 50004681
- ChEMBL
- CHEMBL23330
- ZINC
- ZINC000004475105
- PDBe Ligand
- CB1
- PDB Entries
- 1idt / 1xi2 / 1zx1 / 2bzs / 7ak4
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count 2 Terminated Treatment Hepatocellular Carcinoma 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.904 mg/mL ALOGPS logP 0.04 ALOGPS logP 0.64 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 10.98 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 132.38 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 60.24 m3·mol-1 Chemaxon Polarizability 21.62 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9849 Blood Brain Barrier + 0.9518 Caco-2 permeable - 0.5201 P-glycoprotein substrate Non-substrate 0.6154 P-glycoprotein inhibitor I Non-inhibitor 0.938 P-glycoprotein inhibitor II Non-inhibitor 0.9581 Renal organic cation transporter Non-inhibitor 0.9005 CYP450 2C9 substrate Non-substrate 0.8779 CYP450 2D6 substrate Non-substrate 0.8267 CYP450 3A4 substrate Non-substrate 0.527 CYP450 1A2 substrate Non-inhibitor 0.9045 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor Non-inhibitor 0.8309 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8682 Ames test AMES toxic 0.9107 Carcinogenicity Non-carcinogens 0.6828 Biodegradation Not ready biodegradable 0.6136 Rat acute toxicity 2.4518 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9656 hERG inhibition (predictor II) Non-inhibitor 0.8456
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-07w9-9560000000-441bfb4f7430881cfcfb Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.8235185 predictedDarkChem Lite v0.1.0 [M-H]- 153.14604 predictedDeepCCS 1.0 (2019) [M+H]+ 164.2643185 predictedDarkChem Lite v0.1.0 [M+H]+ 156.40611 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.0399185 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.3042 predictedDeepCCS 1.0 (2019)
Targets
![](https://go.drugbank.com/assets/locked/DrugTargets2-682eb846d210ae4bf33ca03febccfb57bb1c61318e699b729e5df4dfab2c5b67.png)
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nadph dehydrogenase (quinone) activity
- Specific Function
- The enzyme apparently serves as a quinone reductase in connection with conjugation reactions of hydroquinones involved in detoxification pathways as well as in biosynthetic processes such as the vi...
- Gene Name
- NQO2
- Uniprot ID
- P16083
- Uniprot Name
- Ribosyldihydronicotinamide dehydrogenase [quinone]
- Molecular Weight
- 25918.4 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Nad(p)h nitroreductase activity
- Specific Function
- Reduction of a variety of nitroaromatic compounds using NADH (and to lesser extent NADPH) as source of reducing equivalents; two electrons are transferred. Capable of reducing nitrofurazone, quinon...
- Gene Name
- nfsB
- Uniprot ID
- P38489
- Uniprot Name
- Oxygen-insensitive NAD(P)H nitroreductase
- Molecular Weight
- 23904.99 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51