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

CAS: 443639-96-1 Cat. No.: S648606 분자식: C₂₃H₂₄N₂O 분자량: 344.45 PubChem CID: 1787280

GRADE & PURITY Moligand™, ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

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

사양 및 순도

Moligand™,≥99%

생화학 및 생리적 메커니즘

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).

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

정식 스마일

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)

이성체 SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=CC=CC=C3

PubChem CID

1787280

분자량

344.45

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: DMSO : ≥ 150 mg/mL (435.48 mM)
• 분자량: 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