Tegobuvir

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

Identification

Name
Tegobuvir
Accession Number
DB11852
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
GS-9190
Categories
UNII
5NOK5X389M
CAS number
1000787-75-6
Weight
Average: 517.411
Monoisotopic: 517.113742612
Chemical Formula
C25H14F7N5
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

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
23649154
PubChem Substance
347828194
ChemSpider
25069714
ChEMBL
CHEMBL1957287
ZINC
ZINC000100057121

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic Genotype 1a or 1b HCV Infection1
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection4
2CompletedTreatmentHepatitis C Virus (HCV) Infection2

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/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 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
show 3 more
Substituents
Phenylpyridazine / 2-phenylimidazole / Trifluoromethylbenzene / Imidazo-[4,5-c]pyridine / Imidazopyridine / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Monocyclic benzene moiety
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:54 / Updated on March 01, 2020 21:01

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