Radgocitabine

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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Contraindications & Blackbox Warnings
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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
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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
PubChem Compound
119184
PubChem Substance
347828036
ChemSpider
106474
ChEBI
145435
ChEMBL
CHEMBL337450
ZINC
ZINC000003806784

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentAdvanced Colorectal Cancer1

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
PropertyValueSource
Water Solubility25.1 mg/mLALOGPS
logP-1.6ALOGPS
logP-2.4Chemaxon
logS-1ALOGPS
pKa (Strongest Acidic)13.12Chemaxon
pKa (Strongest Basic)-0.23Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area132.17 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity58.4 m3·mol-1Chemaxon
Polarizability23.11 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-015c-9120000000-9e129a59a8064136d3e5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w29-0490000000-bbdf0861a1118a8b23ec
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1920000000-fe2f2484716b4a27e9d9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0490000000-484f033466b91d6c1d14
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-7960000000-e3011492d44175237c4f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-3910000000-c990cf8aacfbef31d14e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-4920000000-10f75ce9c7d8e1d3ac18
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.8176413
predicted
DarkChem Lite v0.1.0
[M-H]-152.60826
predicted
DeepCCS 1.0 (2019)
[M+H]+166.1955413
predicted
DarkChem Lite v0.1.0
[M+H]+155.00383
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.2231413
predicted
DarkChem Lite v0.1.0
[M+Na]+162.15099
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:38 / Updated at September 26, 2023 22:59