MAT2A inhibitor 1 - ≥99% , CAS No.2201057-10-3

CAS: 2201057-10-3 Cat. No.: M647103 Molecular Weight: 526.61 PubChem CID: 137296045

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

MAT2A inhibitor 1 is a methionine adenosyltransferase 2A (MATA2) inhibitor with an IC 50 less than l00 nM

In Vitro

MAT2A inhibitor 1 (Compound 196) is a safe and effective compound that prevents and manages cancers while reducing or avoiding the toxicities and/or side effects associated with the conventional therapies. The cancers include those that are refractory to standard treatments, such as surgery, radiation therapy, chemotherapy and hormonal therapy. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:MATA2

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

MAT2A inhibitor 1 is a methionine adenosyltransferase 2A (MATA2) inhibitor with an IC 50 less than l00 nM.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=NC2=C(S1)C=C(C=C2)C3=C(NC4=C(C(=NN4C3=O)C5=CC=CC=C5)C6=CC=CC=C6)NC7=CC=CC=N7
• IUPAC Name: 6-(2-methyl-1,3-benzothiazol-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one
• InChIKey: ZTNQNZDNHUAVEI-UHFFFAOYSA-N
• INCHI: 1S/C31H22N6OS/c1-19-33-23-16-15-22(18-24(23)39-19)27-29(34-25-14-8-9-17-32-25)35-30-26(20-10-4-2-5-11-20)28(36-37(30)31(27)38)21-12-6-3-7-13-21/h2-18,35H,1H3,(H,32,34)
• Isomeric SMILES: CC1=NC2=C(S1)C=C(C=C2)C3=C(NC4=C(C(=NN4C3=O)C5=CC=CC=C5)C6=CC=CC=C6)NC7=CC=CC=N7
• PubChem CID: 137296045
• Molecular Weight: 526.61

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyrimidines
• Subclass: Pyrazolo[1,5-a]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[1,5-a]pyrimidines
• Alternative Parents: Benzothiazoles Pyrimidones 2-halopyridines Imidolactams Benzene and substituted derivatives Vinylogous amides Thiazoles Pyrazoles Heteroaromatic compounds Lactams Secondary amines Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[1,5-a]pyrimidine - 1,3-benzothiazole - 2-halopyridine - Pyrimidone - Imidolactam - Benzenoid - Pyrimidine - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Thiazole - Pyrazole - Azole - Lactam - Azacycle - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 5 mg/mL (9.49 mM; Need ultrasonic and warming)
• Molecular Weight: 526.600 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 526.158 Da
• Monoisotopic Mass: 526.158 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 917.000
• 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