Tegobuvir - Moligand™, ≥98% , Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor, CAS No.1000787-75-6, Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor

CAS: 1000787-75-6 Cat. No.: T127585 Molecular Weight: 517.40 PubChem CID: 23649154

GRADE & PURITY Moligand™, ≥98%

Synonyms

MFCD18251457 | 3-[2,4-bis(trifluoromethyl)phenyl]-6-{[2-(2-fluorophenyl)-5H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridazine | 5H-IMIDAZO(4,5-C)PYRIDINE, 5-((6-(2,4-BIS(TRIFLUOROMETHYL)PHENYL)-3-PYRIDAZINYL)METHYL)- 2-(2-FLUOROPHENYL)- | GS 9190 | NCGC0037888

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Tegobuvir is a specific and covalent HCV NS5B polymerase inhibitor

Specifications

Synonyms

MFCD18251457 | 3-[2, 4-bis(trifluoromethyl)phenyl]-6-{[2-(2-fluorophenyl)-5H-imidazo[4, 5-c]pyridin-5-yl]methyl}pyridazine | 5H-IMIDAZO(4, 5-C)PYRIDINE, 5-((6-(2, 4-BIS(TRIFLUOROMETHYL)PHENYL)-3-PYRIDAZINYL)METHYL)- 2-(2-FLUOROPHENYL)- | GS 9190 | NCGC0037888

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Tegobuvir is a novel imidazopyridine inhibitor of hepatitis C virus (HCV) RNA replication in vitro and has demonstrated potent antiviral activity in patients chronically infected with genotype 1 (GT1) HCV. Tegobuvir exhibits reduced activ

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C2=NC3=CN(C=CC3=N2)CC4=NN=C(C=C4)C5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)F
• IUPAC Name: 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine
• InChIKey: XBEQSQDCBSKCHJ-UHFFFAOYSA-N
• 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
• Isomeric SMILES: C1=CC=C(C(=C1)C2=NC3=CN(C=CC3=N2)CC4=NN=C(C=C4)C5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)F
• PubChem CID: 23649154
• Molecular Weight: 517.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• 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 Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyridazine - 2-phenylimidazole - Trifluoromethylbenzene - Imidazo-[4,5-c]pyridine - Imidazopyridine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Azole - Heteroaromatic compound - Imidazole - Azacycle - Organofluoride - Organonitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Organohalogen compound - Aromatic heteropolycyclic compound
• 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (2 Activities)

Discover Target: KCNH2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NS5B Hepatitis C virus NS5B RNA-dependent RNA polymerase (3026 Activities)

Discover Target: NS5B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hepatitis C virus (23859 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO: 50 mg/mL (96.64 mM)
• Molecular Weight: 517.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 517.114 Da
• Monoisotopic Mass: 517.114 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 765.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1