NAV

Beclabuvir

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

Identification

Generic Name
Beclabuvir
DrugBank Accession Number
DB12225
Background

Beclabuvir has been used in trials studying the treatment of Hepatitis C, Chronic.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 659.838
Monoisotopic: 659.314140265
Chemical Formula
C36H45N5O5S
Synonyms
  • Beclabuvir
External IDs
  • Bms 791325
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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.
DrugInteraction
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interactions in your software
Adenovirus type 7 vaccine liveThe therapeutic efficacy of Adenovirus type 7 vaccine live can be decreased when used in combination with Beclabuvir.
Anthrax vaccineThe therapeutic efficacy of Anthrax vaccine can be decreased when used in combination with Beclabuvir.
Bacillus calmette-guerin substrain connaught live antigenThe therapeutic efficacy of Bacillus calmette-guerin substrain connaught live antigen can be decreased when used in combination with Beclabuvir.
Bacillus calmette-guerin substrain russian BCG-I live antigenThe therapeutic efficacy of Bacillus calmette-guerin substrain russian BCG-I live antigen can be decreased when used in combination with Beclabuvir.
Bacillus calmette-guerin substrain tice live antigenThe therapeutic efficacy of Bacillus calmette-guerin substrain tice live antigen can be decreased when used in combination with Beclabuvir.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Beclabuvir hydrochloride3KU5345YJF958002-36-3IHXVACFNNPBRLK-OZSFMWOHSA-N

Categories

ATC Codes
J05AP58 — Daclatasvir, asunaprevir and beclabuvir
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolecarboxylic acids and derivatives
Direct Parent
Indolecarboxamides and derivatives
Alternative Parents
Benzazepines / 3-alkylindoles / Pyrroloazepines / Anisoles / N-acylpyrrolidines / Alkyl aryl ethers / Azepanes / N-methylpiperazines / Azepines / Substituted pyrroles
show 10 more
Substituents
1,4-diazinane / 3-alkylindole / Alkyl aryl ether / Amine / Amino acid or derivatives / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azepane / Azepine
show 29 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
MYW1X5CO9S
CAS number
958002-33-0
InChI Key
ZTTKEBYSXUCBSE-QDFUAKMASA-N
InChI
InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24-,25+,30-,36-/m0/s1
IUPAC Name
(8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-12-azapentacyclo[10.7.0.0^{2,7}.0^{8,10}.0^{13,18}]nonadeca-1(19),2,4,6,13,15,17-heptaene-15-carboxamide
SMILES
COC1=CC=C2C3=C(C4CCCCC4)C4=CC=C(C=C4N3C[C@]3(C[C@H]3C2=C1)C(=O)N1[C@H]2CC[C@@H]1CN(C)C2)C(=O)NS(=O)(=O)N(C)C

References

General References
Not Available
PubChem Compound
56934415
PubChem Substance
347828504
ChemSpider
27289076
ChEMBL
CHEMBL4105584
ZINC
ZINC000150340281
PDBe Ligand
2N7
Wikipedia
Beclabuvir
PDB Entries
4nld

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
4WithdrawnTreatmentChronic Hepatitis C Virus (HCV) Infection1
3CompletedTreatmentHepatitis C Virus (HCV) Infection3
3CompletedTreatmentHepatitis C Virus Infection1
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection1
2CompletedTreatmentHepatitis C Infection With HIV Co-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 Solubility0.00424 mg/mLALOGPS
logP3.88ALOGPS
logP2.64Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.17Chemaxon
pKa (Strongest Basic)7.29Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area104.19 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity181.71 m3·mol-1Chemaxon
Polarizability73.22 Å3Chemaxon
Number of Rings8Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
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/MSsplash10-03di-0000009000-4c88fc07ab7ad27deb0b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0100009000-9a890803b17c60858531
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000049000-8e3493d0009cddaa25f8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-2300239000-0a5f6cb7d522cd0b4894
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06s9-0109014000-04ecd0a69a98a8496755
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6v-5609714000-4f8b1e4e90399adf9a19
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-231.12209
predicted
DeepCCS 1.0 (2019)
[M+H]+233.51765
predicted
DeepCCS 1.0 (2019)
[M+Na]+239.32452
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:40 / Updated at February 21, 2021 18:53