2'-cyano-2'-deoxy-1-(beta-D-arabinofuranosyl)cytosine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
2'-cyano-2'-deoxy-1-(beta-D-arabinofuranosyl)cytosine
Accession Number
DB11667
Type
Small Molecule
Groups
Investigational
Description

2'-cyano-2'-deoxy-1-(beta-D-arabinofuranosyl)cytosine has been used in trials studying the treatment of Advanced Colorectal Cancer.

Structure
Thumb
Synonyms
  • CNDAC
External IDs
TAS 109 / TAS-109
Categories
UNII
00M634HD2V
CAS number
135598-68-4
Weight
Average: 252.23
Monoisotopic: 252.085854882
Chemical Formula
C10H12N4O4
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
119184
PubChem Substance
347828036
ChemSpider
106474
ChEMBL
CHEMBL337450

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Pyrimidine 2'-deoxyribonucleoside / Aminopyrimidine / Pyrimidone / Hydropyrimidine / Pyrimidine / Imidolactam / Heteroaromatic compound / Tetrahydrofuran / Secondary alcohol / Carbonitrile
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:38 / Updated on June 04, 2019 07:25