Radgocitabine
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Radgocitabine
- DrugBank Accession Number
- DB11667
- Background
2'-cyano-2'-deoxy-1-(beta-D-arabinofuranosyl)cytosine has been used in trials studying the treatment of Advanced Colorectal Cancer.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 252.23
Monoisotopic: 252.085854882 - Chemical Formula
- C10H12N4O4
- Synonyms
- 2'-cyano-2'-deoxy-1-(beta-D-arabinofuranosyl)cytosine
- CNDAC
- Radgocitabine
- External IDs
- TAS 109
- TAS-109
Pharmacology
- Indication
Not Available
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- 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 pyrimidine 2'-deoxyribonucleosides. These are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Pyrimidine nucleosides
- Sub Class
- Pyrimidine 2'-deoxyribonucleosides
- Direct Parent
- Pyrimidine 2'-deoxyribonucleosides
- Alternative Parents
- Pyrimidones / Aminopyrimidines and derivatives / Imidolactams / Hydropyrimidines / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Nitriles / Azacyclic compounds show 5 more
- Substituents
- Alcohol / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Carbonitrile / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Imidolactam show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 00M634HD2V
- CAS number
- 135598-68-4
- InChI Key
- DCYBPMFXJCWXNB-JWIUVKOKSA-N
- InChI
- InChI=1S/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/t5-,6+,8-,9+/m0/s1
- IUPAC Name
- (2R,3S,4S,5R)-2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
- SMILES
- NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 119184
- PubChem Substance
- 347828036
- ChemSpider
- 106474
- ChEBI
- 145435
- ChEMBL
- CHEMBL337450
- ZINC
- ZINC000003806784
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Terminated Treatment Advanced Colorectal Cancer 1
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 25.1 mg/mL ALOGPS logP -1.6 ALOGPS logP -2.4 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 13.12 Chemaxon pKa (Strongest Basic) -0.23 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 132.17 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 58.4 m3·mol-1 Chemaxon Polarizability 23.11 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No 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 splash10-015c-9120000000-9e129a59a8064136d3e5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0w29-0490000000-bbdf0861a1118a8b23ec Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-1920000000-fe2f2484716b4a27e9d9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0490000000-484f033466b91d6c1d14 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-7960000000-e3011492d44175237c4f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-3910000000-c990cf8aacfbef31d14e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-4920000000-10f75ce9c7d8e1d3ac18 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]- 165.8176413 predictedDarkChem Lite v0.1.0 [M-H]- 152.60826 predictedDeepCCS 1.0 (2019) [M+H]+ 166.1955413 predictedDarkChem Lite v0.1.0 [M+H]+ 155.00383 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.2231413 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.15099 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:38 / Updated at September 26, 2023 22:59