MI 2 - 10mM in DMSO , CAS No.1047953-91-2

CAS: 1047953-91-2 Cat. No.: M420460 Fórmula: C₁₉H₁₇Cl₃N₄O₃ Peso molecular: 455.72

GRAU & PUREZA 10mM in DMSO

Synonyms

2-Chloro-N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1H-1,2,4-triazol-1-yl]phenyl]acetamide

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Especificações

Sinónimos

2-Chloro-N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1H-1,2,4-triazol-1-yl]phenyl]acetamide

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

Cell-permeable, irreversible MALT1 inhibitor (IC 50 = 5.8 µM). Suppresses protease function, decreases NF-κB activity and inhibits cell proliferation. Antitumor agent. Active in vitro , in vivo and ex vivo .

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

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

Tipo de ação

INHIBITOR

Nomes e identificadores

Pubchem Sid

528765456

Sorrisos canónicos

COCCOC1=NN(C(=N1)C2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)NC(=O)CCl

IUPAC Name

2-chloro-N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]acetamide

InChIKey

TWJGQZBSEMDPQP-UHFFFAOYSA-N

INCHI

1S/C19H17Cl3N4O3/c1-28-8-9-29-19-24-18(12-2-7-15(21)16(22)10-12)26(25-19)14-5-3-13(4-6-14)23-17(27)11-20/h2-7,10H,8-9,11H2,1H3,(H,23,27)

SMILES isoméricas

COCCOC1=NN(C(=N1)C2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)NC(=O)CCl

Peso molecular

455.72

Reaxy-Rn

26889507

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26889507&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Anilides N-arylamides Dichlorobenzenes Alkyl aryl ethers Aryl chlorides Heteroaromatic compounds Chloroacetamides Secondary carboxylic acid amides Dialkyl ethers Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Anilide - 1,2-dichlorobenzene - N-arylamide - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl halide - Benzenoid - Aryl chloride - Monocyclic benzene moiety - Chloroacetamide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Dialkyl ether - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole 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

Alvos associados (humanos)

MALT1 Tchem Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (705 Activities)

Discover Target: MALT1

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 455.700 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 454.037 Da
• Monoisotopic Mass: 454.037 Da
• Topological Polar Surface Area: 78.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 525.000
• 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