MI 2 - ≥98% , CAS No.1047953-91-2

CAS: 1047953-91-2 Cat. No.: M276284 分子式: C₁₉H₁₇Cl₃N₄O₃ 分子量: 455.72

グレード＆純度 ≥98%

Synonyms

2-Chloro-N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1H-1,2,4-triazol-1-yl]phenyl]acetamide | MI-2 (MALT1 inhibitor)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

仕様

同義語

2-Chloro-N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1H-1,2,4-triazol-1-yl]phenyl]acetamide | MI-2 (MALT1 inhibitor)

仕様と純度

≥98%

生化学的・生理学的メカニズム

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 .

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

注

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

純度

≥98%

名前と識別子

パブケム・シド

504770664

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504770664

カノニカル・スマイル

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)

異性体SMILES

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

分子量

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
    • 分類 Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in ethanol to 50 mM and in DMSO to 100 mM
• 分子量: 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