This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- RRx-001
- DrugBank Accession Number
- DB12060
- Background
RRx-001 has been used in trials studying the treatment of Lymphomas, Brain Metastases, Cholangiocarcinoma, Colorectal Neoplasms, and Malignant Solid Tumor, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for RRx-001 (DB12060)
- Weight
- Average: 268.023
Monoisotopic: 266.949083 - Chemical Formula
- C5H6BrN3O5
- Synonyms
- N-(Bromoacetyl)-3,3-Dinitroazetidine
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Not Available
Interactions
- Drug Interactions
- 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as tertiary carboxylic acid amides. These are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Carboxylic acid derivatives
- Direct Parent
- Tertiary carboxylic acid amides
- Alternative Parents
- C-nitro compounds / Azetidines / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Azacyclic compounds / Organonitrogen compounds / Organobromides / Organic salts / Organic oxides / Hydrocarbon derivatives show 3 more
- Substituents
- Aliphatic heteromonocyclic compound / Alkyl bromide / Alkyl halide / Allyl-type 1,3-dipolar organic compound / Azacycle / Azetidine / C-nitro compound / Carbonyl group / Hydrocarbon derivative / Organic 1,3-dipolar compound show 14 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7RPW6SU9SC
- CAS number
- 925206-65-1
- InChI Key
- JODKFOVZURLVTG-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H6BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h1-3H2
- IUPAC Name
- 2-bromo-1-(3,3-dinitroazetidin-1-yl)ethan-1-one
- SMILES
- [O-][N+](=O)C1(CN(C1)C(=O)CBr)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 15950826
- PubChem Substance
- 347828369
- ChemSpider
- 13092644
- ChEMBL
- CHEMBL3526802
- ZINC
- ZINC000034805177
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.473 mg/mL ALOGPS logP 0.92 ALOGPS logP 0.24 Chemaxon logS -2.8 ALOGPS pKa (Strongest Basic) -5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 106.59 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 44.1 m3·mol-1 Chemaxon Polarizability 18.33 Å3 Chemaxon Number of Rings 1 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-6950000000-5a216a78a406fb93cb28 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]- 127.029175 predictedDeepCCS 1.0 (2019) [M+H]+ 129.73756 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.06517 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:17 / Updated at December 01, 2022 11:27