MLT-747 - ≥99% , CAS No.2097853-86-4

CAS: 2097853-86-4 Cat. No.: M647585 分子式: C₂₀H₂₁Cl₂N₇O₃ 分子量: 478.33 PubChem CID: 129117094

グレード＆純度 ≥99%

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

MLT-747 is a potent, selective, allosteric inhibitor of MALT1 , binds MALT1 in the allosteric Trp580 pocket, with an IC 50 of 14 nM

In Vitro

MLT-747 (0-20 μM) stabilizes cellular MALT1-W580S with an EC 50 of 314 nM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 14 nM (MALT1)

仕様

仕様と純度

≥99%

生化学的・生理学的メカニズム

MLT-747 is a potent, selective, allosteric inhibitor of MALT1 , binds MALT1 in the allosteric Trp580 pocket, with an IC 50 of 14 nM.

保管条件

Protected from light,Store at -80°C

入荷

Dry ice packs + Cold packs

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。

アクションタイプ

INHIBITOR

純度

≥99%

名前と識別子

カノニカル・スマイル

CC(C1=C(C=NC2=CC(=NN21)Cl)NC(=O)NC3=CC(=C(N=C3)C(=O)N4CCCC4)Cl)OC

IUPAC Name

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(pyrrolidine-1-carbonyl)pyridin-3-yl]urea

InChIKey

OJTGJRAKRGEDPI-NSHDSACASA-N

INCHI

1S/C20H21Cl2N7O3/c1-11(32-2)18-14(10-23-16-8-15(22)27-29(16)18)26-20(31)25-12-7-13(21)17(24-9-12)19(30)28-5-3-4-6-28/h7-11H,3-6H2,1-2H3,(H2,25,26,31)/t11-/m0/s1

異性体SMILES

C[C@@H](C1=C(C=NC2=CC(=NN21)Cl)NC(=O)NC3=CC(=C(N=C3)C(=O)N4CCCC4)Cl)OC

PubChem CID

129117094

分子量

478.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrazolopyrimidines
      • Subclass Pyrazolo[1,5-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrazolopyrimidines
• Subclass: Pyrazolo[1,5-a]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[1,5-a]pyrimidines
• Alternative Parents: Pyridinecarboxylic acids and derivatives N-acylpyrrolidines 2-heteroaryl carboxamides Pyrimidines and pyrimidine derivatives Aryl chlorides Vinylogous halides Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Ureas Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[1,5-a]pyrimidine - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - N-acylpyrrolidine - Pyrimidine - Pyridine - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Tertiary carboxylic acid amide - Pyrrolidine - Pyrazole - Azole - Urea - Carbonic acid derivative - Carboxamide group - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine ring.
• 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

作用メカニズム

化学的性質と物理的性質

• 分子量: 478.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 477.108 Da
• Monoisotopic Mass: 477.108 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 684.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?80 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2097853-86-4, the molecular formula is C20H21Cl2N7O3, and the molecular weight is 478.33 g/mol. InChIKey OJTGJRAKRGEDPI-NSHDSACASA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.