Balapiravir

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
Balapiravir
Accession Number
DB12283
Type
Small Molecule
Groups
Investigational
Description

Balapiravir has been used in trials studying the treatment of Dengue and Hepatitis C, Chronic.

Structure
Thumb
Synonyms
Not Available
External IDs
RO4588161
Product Ingredients
IngredientUNIICASInChI Key
Balapiravir HydrochlorideC860V13650690270-65-6RAJFQMDUVDHLII-PYZPAVLJSA-N
Categories
UNII
VOT0LP7I9K
CAS number
690270-29-2
Weight
Average: 494.505
Monoisotopic: 494.21251195
Chemical Formula
C21H30N6O8
InChI Key
VKXWOLCNTHXCLF-DXEZIKHYSA-N
InChI
InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1
IUPAC Name
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-azido-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate
SMILES
CC(C)C(=O)OC[C@]1(O[C@H]([C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)N1C=CC(N)=NC1=O)N=[N+]=[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
11691726
PubChem Substance
347828551
ChemSpider
9866453
ChEMBL
CHEMBL550936
Wikipedia
Balapiravir

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentDengue Fever1
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection1

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 Solubility0.0875 mg/mLALOGPS
logP2.48ALOGPS
logP2.89ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)19.22ChemAxon
pKa (Strongest Basic)-0.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area176.25 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity117.36 m3·mol-1ChemAxon
Polarizability49.04 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 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 glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Glycosylamines
Alternative Parents
Tricarboxylic acids and derivatives / Pyrimidones / Aminopyrimidines and derivatives / Monosaccharides / Imidolactams / Hydropyrimidines / Oxolanes / Heteroaromatic compounds / Amino acids and derivatives / Azo compounds
show 10 more
Substituents
N-glycosyl compound / Tricarboxylic acid or derivatives / Aminopyrimidine / Pyrimidone / Imidolactam / Hydropyrimidine / Monosaccharide / Pyrimidine / Heteroaromatic compound / Oxolane
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:49 / Updated on June 04, 2019 07:35