GRADE & PURITY ≥98%(HPLC)

Synonyms

1,5-Dihydro-7-(phenylmethyl)-1-[3-(1-piperidinyl)propyl]-2-[4-(4-pyridinyl)phenyl]-6H-imidazo[4,5-g]quinoxalin-6-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Interleukin-2-inducible T-cell kinase (ITK) inhibitor (IC50 values are 0.1, 0.4 and 5 μM for ITK, BTK and ETK, respectively). Inhibits growth of cancer cells expressing ITK, including MOLT-4 and Jurkat cells in vitro. Induces apoptosis in Jurkat cells. Inhibits MOLT-4 xenograft tumor growth in mice.

Application：

CTA 056 is an ITK (IL-2 induced T cell kinase) inhibitor with an IC50 of 0.1 μM. CTA 056 selectively targets malignant T cells and regulates tumor cells. CTA 056 induces apoptosis and is a potential therapeutic agent for the treatment of T-cell leukemia and lymphoma.

Specifications

Sinónimos

1, 5-Dihydro-7-(phenylmethyl)-1-[3-(1-piperidinyl)propyl]-2-[4-(4-pyridinyl)phenyl]-6H-imidazo[4, 5-g]quinoxalin-6-one

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Interleukin-2-inducible T-cell kinase (ITK) inhibitor (IC50values are 0.1, 0.4 and 5μM for ITK, BTK and ETK, respectively). Inhibits growth of cancer cells expressing ITK, including MOLT-4 and Jurkat cellsin vitro. Induces apoptosis in Jurkat cells. Inhib

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: C1CCN(CC1)CCCN2C3=C(C=C4C(=C3)N=C(C(=O)N4)CC5=CC=CC=C5)N=C2C6=CC=C(C=C6)C7=CC=NC=C7
• IUPAC Name: 7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one
• InChIKey: BSSBAJKNZOHHCA-UHFFFAOYSA-N
• INCHI: 1S/C35H34N6O/c42-35-32(22-25-8-3-1-4-9-25)37-30-24-33-31(23-29(30)39-35)38-34(41(33)21-7-20-40-18-5-2-6-19-40)28-12-10-26(11-13-28)27-14-16-36-17-15-27/h1,3-4,8-17,23-24H,2,5-7,18-22H2,(H,39,42)
• Isómeros SMILES: C1CCN(CC1)CCCN2C3=C(C=C4C(=C3)N=C(C(=O)N4)CC5=CC=CC=C5)N=C2C6=CC=C(C=C6)C7=CC=NC=C7
• Peso molecular: 554.68
• Reaxy-Rn: 23240399
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23240399&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Phenylpyridines Phenylimidazoles Quinoxalines Pyrazines Piperidines N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - 4-phenylpyridine - 2-phenylimidazole - Quinoxaline - Monocyclic benzene moiety - N-substituted imidazole - Piperidine - Pyrazine - Pyridine - Benzenoid - Imidazole - Azole - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Lactam - Azacycle - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to 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

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 5.55, Max Conc. mM: 10 with gentle warming
• Peso molecular: 554.700 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 554.279 Da
• Monoisotopic Mass: 554.279 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 914.000
• 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