S119-8 - Moligand™,≥99% , CAS No.443639-96-1

CAS: 443639-96-1 Cat. No.: S648606 Formule: C₂₃H₂₄N₂O Poids moléculaire: 344.45 PubChem CID: 1787280

GRADE & PURITY Moligand™, ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

S119-8 is an analog of S119. S119-8 has acquired enhanced broad-spectrum activity with improved calculated physical properties, while maintaining significant potency (IC 50 =1.43 μM) at non-toxic (CC 50 =66.10 μM) concentrations, albeit somewhat higher (7-fold) than that of the parent S119 against influenza A/WSN/33 H1N1 (WSN) virus. S119-8 also shows activity against multiple influenza B viruses and an oseltamivir-resistant influenza A virus, but does not inhibit a non-influenza virus, vesicular stomatitis nirus (VSV). S119-8 has increased breadth of inhibition against influenza A and B viruses accompanied by only a small loss in potency. S119-8 inhibits influenza viruses A/Puerto Rico/8/1934 (H1N1) (PR8) with an IC 50 of 6.05 μM. S119-8 inhibits influenza A/Vietnam/1203/2004 (H5N1) with an IC 50 of 8.42 μM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Specifications

Spécifications et pureté

Moligand™,≥99%

Mécanismes biochimiques et physiologiques

S119-8 is a broad spectrum inhibitor of influenza A and B viruses, showing activity against multiple influenza B viruses and an oseltamivir-resistant influenza A virus, but does not inhibit a non-influenza virus, vesicular stomatitis nirus (VSV).

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥99%

Noms et identifiants

• Sourires canoniques: CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=CC=CC=C3
• IUPAC Name: N-(4-anilinophenyl)-4-tert-butylbenzamide
• InChIKey: NEPKMQDGCTXOPG-UHFFFAOYSA-N
• INCHI: 1S/C23H24N2O/c1-23(2,3)18-11-9-17(10-12-18)22(26)25-21-15-13-20(14-16-21)24-19-7-5-4-6-8-19/h4-16,24H,1-3H3,(H,25,26)
• Isomères SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=CC=CC=C3
• PubChem CID: 1787280
• Poids moléculaire: 344.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenylpropanes Benzamides Benzoyl derivatives Aniline and substituted anilines Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Phenylpropane - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Secondary amine - Carboxylic acid derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Propriétés chimiques et physiques

• Solubilité: DMSO : ≥ 150 mg/mL (435.48 mM)
• Poids moléculaire: 344.400 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 344.189 Da
• Monoisotopic Mass: 344.189 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 434.000
• 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