MLT-748 - ≥99% , CAS No.1832578-30-9

CAS: 1832578-30-9 Cat. No.: M414254 분자식: C₁₉H₁₉Cl₂N₉O₃ 분자량: 492.32 PubChem CID: 129072285

등급 & 순도 ≥99%

Synonyms

Urea,N-​[2-​chloro-​7-​[(1R,​2R)​-​1,​2-​dimethoxypropyl]​pyrazolo[1,​5-​a]​pyrimidin-​6-​yl]​-​N'-​[5-​chloro-​6-​(2H-​1,​2,​3-​triazol-​2-​yl)​-​3-​pyridinyl]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

MLT-748 MLT-748 is a potent, selective and allosteric inhibitor of MALT1 with IC50 of 5 nM, binding at the interface between the caspase and immunoglobulin (Ig3) domains by displacing Trp580 and locking the catalytic site in an inactive state.

Targets

MALT1 (Cell-free assay) 5 nM

In vitro

MLT-748 binds MALT1 in the allosteric Trp580 pocket. MLT-748 binds and stabilizes mutant MALT1-W580S. Cleavage of MALT1 substrates is blocked by MLT-748 in B and T cells. MLT-748 rescues MALT1 function in patient MALT1^mut/mut lymphocytes.

Cell Research(from reference)

Cell lines：Immortalized B cells, human PBMCs, primary human CD3+ T cells, primary CD4+ lymphocytes 

Concentrations：2 μM 

Incubation Time：24 h 

사양

동의어

Urea,N-​[2-​chloro-​7-​[(1R,​2R)​-​1,​2-​dimethoxypropyl]​pyrazolo[1,​5-​a]​pyrimidin-​6-​yl]​-​N'-​[5-​chloro-​6-​(2H-​1,​2,​3-​triazol-​2-​yl)​-​3-​pyridinyl]​-

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

MLT-748 is a potent, selective and allosteric inhibitor of MALT1 with IC50 of 5 nM, binding at the interface between the caspase and immunoglobulin (Ig3) domains by displacing Trp580 and locking the catalytic site in an inactive state.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

Pubchem Sid

528765543

정식 스마일

CC(C(C1=C(C=NC2=CC(=NN21)Cl)NC(=O)NC3=CC(=C(N=C3)N4N=CC=N4)Cl)OC)OC

IUPAC Name

1-[2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)pyridin-3-yl]urea

InChIKey

XKQLNDPUQSZBJW-QGHHPUGFSA-N

INCHI

1S/C19H19Cl2N9O3/c1-10(32-2)17(33-3)16-13(9-22-15-7-14(21)28-29(15)16)27-19(31)26-11-6-12(20)18(23-8-11)30-24-4-5-25-30/h4-10,17H,1-3H3,(H2,26,27,31)/t10-,17+/m1/s1

PubChem CID

129072285

분자량

492.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,3-triazoles
• Alternative Parents: Pyrazolo[1,5-a]pyrimidines Pyrimidines and pyrimidine derivatives Aryl chlorides Triazoles 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: Pyridyl-1,2,3-triazole - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Pyrimidine - Aryl halide - Aryl chloride - Heteroaromatic compound - 1,2,3-triazole - Triazole - Pyrazole - Azole - Urea - Carbonic acid derivative - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyridyl-1,2,3-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,3-triazole 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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 98 mg/mL (199.05 mM); Ethanol: 10 mg/mL (20.31 mM); Water: Insoluble
• 분자량: 492.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 491.099 Da
• Monoisotopic Mass: 491.099 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 662.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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