Radalbuvir

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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Logo pink
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates
Name
Radalbuvir
Accession Number
DB12065
Type
Small Molecule
Groups
Investigational
Description

Radalbuvir has been used in trials studying the treatment of Chronic Hepatitis C, Chronic HCV Infection, and Chronic Hepatitis C Infection.

Structure
Thumb
Synonyms
Not Available
External IDs
Gs-9669
Categories
UNII
273K4V0SPC
CAS number
1314795-11-3
Weight
Average: 543.72
Monoisotopic: 543.265459218
Chemical Formula
C30H41NO6S
InChI Key
MUICUPWICXUNRS-GDCCIXDYSA-N
InChI
InChI=1S/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)/t21-,22-,23-,30+/m0/s1
IUPAC Name
5-(3,3-dimethylbut-1-yn-1-yl)-3-{N-[(1s,4s)-4-hydroxy-4-{[(3S)-oxolan-3-yloxy]methyl}cyclohexyl](1R)-4-methylcyclohex-3-ene-1-amido}thiophene-2-carboxylic acid
SMILES
CC1=CC[C@@H](CC1)C(=O)N([C@H]1CC[C@](O)(CO[C@H]2CCOC2)CC1)C1=C(SC(=C1)C#CC(C)(C)C)C(O)=O

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
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

References

General References
Not Available
External Links
PubChem Compound
53259022
PubChem Substance
347828374
ChemSpider
31140180
ChEMBL
CHEMBL3121539
ZINC
ZINC000103267239
Wikipedia
Radalbuvir

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHepatitis C Viral Infection1
2CompletedTreatmentChronic HCV Infection1
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection3

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 Solubility0.00556 mg/mLALOGPS
logP3.86ALOGPS
logP4.98ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.3 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity146.09 m3·mol-1ChemAxon
Polarizability60.99 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 thiophene carboxylic acids. These are compounds containing a thiophene ring which bears a carboxylic acid group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Thiophenes
Sub Class
Thiophene carboxylic acids and derivatives
Direct Parent
Thiophene carboxylic acids
Alternative Parents
2,3,5-trisubstituted thiophenes / Cyclohexanols / Vinylogous amides / Tetrahydrofurans / Tertiary carboxylic acid amides / Tertiary alcohols / Heteroaromatic compounds / Cyclic alcohols and derivatives / Oxacyclic compounds / Carboxylic acids
show 7 more
Substituents
Thiophene carboxylic acid / 2,3,5-trisubstituted thiophene / Cyclohexanol / Cyclic alcohol / Tertiary alcohol / Tertiary carboxylic acid amide / Tetrahydrofuran / Vinylogous amide / Heteroaromatic compound / Carboxamide group
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:17 / Updated on February 06, 2020 13:18