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Tegobuvir

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

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Data Packages
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Identification

Generic Name
Tegobuvir
DrugBank Accession Number
DB11852
Background

Tegobuvir has been investigated for the treatment of Hepatitis C, Chronic.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 517.411
Monoisotopic: 517.113742612
Chemical Formula
C25H14F7N5
Synonyms
  • Tegobuvir
External IDs
  • GS-9190
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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
TargetActionsOrganism
AGenome polyprotein
inhibitor
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 phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyridazines and derivatives
Direct Parent
Phenylpyridazines
Alternative Parents
Phenylimidazoles / Trifluoromethylbenzenes / Imidazo-[4,5-c]pyridines / Fluorobenzenes / Pyridines and derivatives / Aryl fluorides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
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Substituents
2-phenylimidazole / Alkyl fluoride / Alkyl halide / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid / Fluorobenzene
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
5NOK5X389M
CAS number
1000787-75-6
InChI Key
XBEQSQDCBSKCHJ-UHFFFAOYSA-N
InChI
InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2
IUPAC Name
3-[2,4-bis(trifluoromethyl)phenyl]-6-{[2-(2-fluorophenyl)-5H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridazine
SMILES
FC1=CC=CC=C1C1=NC2=CN(CC3=CC=C(N=N3)C3=CC=C(C=C3C(F)(F)F)C(F)(F)F)C=CC2=N1

References

General References
Not Available
PubChem Compound
23649154
PubChem Substance
347828194
ChemSpider
25069714
ChEMBL
CHEMBL1957287
ZINC
ZINC000100057121

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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2CompletedTreatmentChronic Genotype 1a or 1b HCV Infection1somestatusstop reasonjust information to hide
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection4somestatusstop reasonjust information to hide
2CompletedTreatmentHepatitis C Virus (HCV) Infection2somestatusstop reasonjust information to hide

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 Solubility0.00222 mg/mLALOGPS
logP5.02ALOGPS
logP6.9Chemaxon
logS-5.4ALOGPS
pKa (Strongest Basic)1.96Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area56.49 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity132.22 m3·mol-1Chemaxon
Polarizability45.46 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
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/MSsplash10-014i-0000190000-2e2133928b15c26df3ef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000090000-0a16057ceea64d49aff4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0000490000-0a9089db2fd5a221b283
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000090000-511d5e1d42e27426e6ff
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xs-0001910000-cf5a4ace2298ce33719b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kk-0276900000-f319113ae8f4f03353c8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-207.38918
predicted
DeepCCS 1.0 (2019)
[M+H]+209.78473
predicted
DeepCCS 1.0 (2019)
[M+Na]+215.69725
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Genome polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Yes
Actions
Inhibitor
General Function
Zinc ion binding
Specific Function
Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regula...
Gene Name
Not Available
Uniprot ID
P26664
Uniprot Name
Genome polyprotein
Molecular Weight
327198.77 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at October 20, 2016 20:54 / Updated at August 27, 2024 19:15