NAV

Tocladesine

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

Identification

Generic Name
Tocladesine
DrugBank Accession Number
DB13046
Background

Tocladesine has been used in trials studying the treatment of Colorectal Cancer and Multiple Myeloma and Plasma Cell Neoplasm.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 363.65
Monoisotopic: 363.0135478
Chemical Formula
C10H11ClN5O6P
Synonyms
  • Tocladesine
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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 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.
DrugInteraction
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Tocladesine is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Tocladesine is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Tocladesine is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Tocladesine is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Tocladesine 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 3',5'-cyclic purine nucleotides. These are purine nucleotides in which the oxygen atoms linked to the C3 and C5 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Cyclic purine nucleotides
Direct Parent
3',5'-cyclic purine nucleotides
Alternative Parents
Pentose phosphates / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Aminopyrimidines and derivatives / Aryl chlorides / Imidolactams / N-substituted imidazoles / Organic phosphoric acids and derivatives / Tetrahydrofurans
show 9 more
Substituents
3',5'-cyclic purine ribonucleotide / 6-aminopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
BQ94Z7E5OR
CAS number
41941-56-4
InChI Key
CLLFEJLEDNXZNR-UUOKFMHZSA-N
InChI
InChI=1S/C10H11ClN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1
IUPAC Name
(4aR,6R,7R,7aS)-6-(6-amino-8-chloro-9H-purin-9-yl)-2,7-dihydroxy-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one
SMILES
NC1=C2N=C(Cl)N([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1

References

General References
Not Available
PubChem Compound
100299
PubChem Substance
347829176
ChemSpider
90640
ChEMBL
CHEMBL2107085
ZINC
ZINC000004214493

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentMultiple Myeloma and Plasma Cell Neoplasm1
1Unknown StatusTreatmentColorectal 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 Solubility3.04 mg/mLALOGPS
logP-1.6ALOGPS
logP-1.6Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.78Chemaxon
pKa (Strongest Basic)2.77Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area154.84 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity75.32 m3·mol-1Chemaxon
Polarizability30.54 Å3Chemaxon
Number of Rings4Chemaxon
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-MSsplash10-0006-4900000000-ca6092242b6747196c67
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-56a3fd072745486577b7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-8009000000-79f31adf888ef171e097
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3129000000-77a044237aeca112acd8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-e9c3e10e8bbaa8667c4d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0920000000-d3efbd639ac0fff7e664
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9214000000-4c30f0f20f11ef9aaa83
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]-176.571
predicted
DeepCCS 1.0 (2019)
[M+H]+178.92982
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.93349
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:24 / Updated at February 21, 2021 18:54