NAV

Radalbuvir

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

Identification

Generic Name
Radalbuvir
DrugBank Accession Number
DB12065
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 543.72
Monoisotopic: 543.265459218
Chemical Formula
C30H41NO6S
Synonyms
  • Radalbuvir
External IDs
  • Gs-9669
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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
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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
2,3,5-trisubstituted thiophene / Alcohol / Aromatic heteromonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Cyclic alcohol / Cyclohexanol / Dialkyl ether
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
273K4V0SPC
CAS number
1314795-11-3
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

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection4
1CompletedTreatmentHepatitis 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 Solubility0.00556 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/MSsplash10-0006-0000090000-f790e4a93e6b84742693
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004u-0100980000-12bc373c30ab0b260eb3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000w-0000940000-da794e0ec2ebbb46fbe3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2001970000-da9cc2e2fae0e4e14cde
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006w-9204430000-a715b9883528ce42eebf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000e-0139410000-91e3fd9daca6f1783220
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-213.23616
predicted
DeepCCS 1.0 (2019)
[M+H]+215.13158
predicted
DeepCCS 1.0 (2019)
[M+Na]+220.85631
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:17 / Updated at February 21, 2021 18:53