Valtorcitabine
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Valtorcitabine
- DrugBank Accession Number
- DB06187
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 326.353
Monoisotopic: 326.159019824 - Chemical Formula
- C14H22N4O5
- Synonyms
- Valtorcitabine
Pharmacology
- Indication
Investigated for use/treatment in hepatitis (viral, B).
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- 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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key Valtorcitabine dihydrochloride 5816OWJ81W 359689-54-6 KDDUQKQRHQCADM-KRTNAVHJSA-N
Categories
- Drug Categories
- Not Available
- 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
- Valine and derivatives / Alpha amino acid esters / Pyrimidones / Aminopyrimidines and derivatives / Fatty acid esters / Hydropyrimidines / Imidolactams / Oxolanes / Heteroaromatic compounds / Carboxylic acid esters show 8 more
- Substituents
- Alcohol / Alpha-amino acid ester / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid derivative show 23 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- D5YQG6AQXP
- CAS number
- 380886-95-3
- InChI Key
- VFCYZPOEGWLYRM-QCZKYFFMSA-N
- InChI
- InChI=1S/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/t8-,9+,11+,12+/m1/s1
- IUPAC Name
- (2S,3R,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl (2S)-2-amino-3-methylbutanoate
- SMILES
- CC(C)[C@H](N)C(=O)O[C@@H]1C[C@H](O[C@H]1CO)N1C=CC(N)=NC1=O
References
- General References
- Not Available
- External Links
- ChemSpider
- 8102979
- ChEMBL
- CHEMBL2106499
- ZINC
- ZINC000056898743
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Viral Hepatitis B 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 6.19 mg/mL ALOGPS logP -1 ALOGPS logP -0.92 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 14.59 Chemaxon pKa (Strongest Basic) 7.48 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 140.47 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 79.03 m3·mol-1 Chemaxon Polarizability 33.44 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 splash10-00di-9010000000-ecf4fb2fbaab3511931b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0309000000-8100eafb6d77d0447c0a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0392000000-5100ae3d10c1dc34d212 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-08gi-6985000000-9bdf57a406e61cd2c044 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05ng-4920000000-998d66ee4c4a0ceddc6d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0k92-9010000000-a1fd74bc025d57f324bd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-06rx-5981000000-9b54947e27ec911ef029 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]- 175.58507 predictedDeepCCS 1.0 (2019) [M+H]+ 177.94305 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.50516 predictedDeepCCS 1.0 (2019)
Drug created at March 19, 2008 16:16 / Updated at February 21, 2021 18:52