ML336 - ≥95% , CAS No.1613465-33-0

CAS: 1613465-33-0 Cat. No.: M413125 Fórmula: C₁₉H₂₁N₅O₃ Peso molecular: 367.40

GRAU & PUREZA ≥95%

Synonyms

(E)-2-((1,4-dimethylpiperazin-2-ylidene)-amino)-5-nitro-n-phenylbenzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

ML336 is a potent inhibitor of the Venezuelan equine encephalitis virus (VEEV) strain TC-83.

ML336 is quinazolinone-based inhibitor against venezuelan equine encephalitis virus (VEEV), with IC50s of 32, 20, and 42 nM for VEEV TC-83 CPE , VEEV V3526 CPE, VEEV Wild Type CPE, respectively. ML336 potently inhibits a VEEV-induced cytopathic effect in three strains of the virus (TC-83, V3526, and wild type Trinidad donkey) in the low nanomolar range.

Especificações

Sinónimos

(E)-2-((1,4-dimethylpiperazin-2-ylidene)-amino)-5-nitro-n-phenylbenzamide

Especificações e pureza

≥95%

Mecanismos bioquímicos e fisiológicos

ML336 is a potent inhibitor of the Venezuelan equine encephalitis virus (VEEV) strain TC-83.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CN1CCN(C(=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NC3=CC=CC=C3)C1)C

IUPAC Name

2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-phenylbenzamide

InChIKey

DCAMTBFFNOHDAW-UHFFFAOYSA-N

INCHI

1S/C19H21N5O3/c1-22-10-11-23(2)18(13-22)21-17-9-8-15(24(26)27)12-16(17)19(25)20-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,25)

SMILES isoméricas

CN1CCN(C(=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NC3=CC=CC=C3)C1)C

Peso molecular

367.40

Reaxy-Rn

26966740

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26966740&ln=

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: Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds N-methylpiperazines Imidolactams Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxamidines Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic salts Organic zwitterions Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Imidolactam - Amino acid or derivatives - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Carboxylic acid amidine - Carboxylic acid derivative - Amidine - Azacycle - Organic oxoazanium - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organic salt - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 367.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 367.164 Da
• Monoisotopic Mass: 367.164 Da
• Topological Polar Surface Area: 93.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 570.000
• 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