Trametinib DMSO solvate - ≥99% , Dual specificity mitogen-activated protein kinase kinase 1 inhibitor, CAS No.1187431-43-1, Dual specificity mitogen-activated protein kinase kinase 1 inhibitor

CAS: 1187431-43-1 Cat. No.: T413132 Molecular Weight: 693.53 EC Number: 629-898-8 PubChem CID: 50992434

GRADE & PURITY ≥99%

Synonyms

JTP-74057 (DMSO solvate) | AS-17069 | GSK-1120212 (DMSO solvate) | 1187431-43-1 | N-(3-(3-Cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl)phenyl)acetamide compound with (methylsulfin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Trametinib (GSK1120212, JTP-74057, Mekinist) DMSO solvate is a highly specific and potentMEK1/2inhibitor with IC50 of 0.92 nM/1.8 nM in cell-free assay. Trametinib activatesautophagyand inducesapoptosis.

Targets

MEK1 (Cell-free assay); MEK2 (Cell-free assay) 0.92 nM; 1.8 nM

Specifications

Synonyms

JTP-74057 (DMSO solvate) | AS-17069 | GSK-1120212 (DMSO solvate) | 1187431-43-1 | N-(3-(3-Cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6, 8-dimethyl-2, 4, 7-trioxo-3, 4, 6, 7-tetrahydropyrido[4, 3-d]pyrimidin-1(2H)-yl)phenyl)acetamide compound with (methylsulfin

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Trametinib (GSK1120212, JTP-74057, Mekinist) DMSO solvate is a highly specific and potent MEK1/2 inhibitor with IC50 of 0.92 nM/1.8 nM in cell-free assay. Trametinib activates autophagy and induces apoptosis.

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.

Action Type

INHIBITOR

Mechanism of action

Dual specificity mitogen-activated protein kinase kinase 1 inhibitor

Purity

≥99%

Product Properties

• ALogP: 2.86
• HBD Count: 2
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 504770990
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770990
• Canonical Smiles: CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5.CS(=O)C
• IUPAC Name: N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide;methylsulfinylmethane
• InChIKey: OQUFJVRYDFIQBW-UHFFFAOYSA-N
• INCHI: 1S/C26H23FIN5O4.C2H6OS/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34;1-4(2)3/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34);1-2H3
• Isomeric SMILES: CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5.CS(=O)C
• PubChem CID: 50992434
• Molecular Weight: 693.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridopyrimidines
• Alternative Parents: Acetanilides N-acetylarylamines Aniline and substituted anilines Aminopyridines and derivatives Fluorobenzenes Iodobenzenes Methylpyridines Pyridinones Pyrimidones Aryl fluorides Aryl iodides Vinylogous amides Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Ureas Sulfoxides Amino acids and derivatives Lactams Azacyclic compounds Secondary amines Sulfinyl compounds Carbonyl compounds Organofluorides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organoiodides
• Molecular Framework: Not available
• Substituents: Pyridopyrimidine - Acetanilide - Anilide - N-acetylarylamine - N-arylamide - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Iodobenzene - Pyrimidone - Pyridinone - Aminopyridine - Methylpyridine - Aryl iodide - Monocyclic benzene moiety - Aryl fluoride - Pyrimidine - Benzenoid - Pyridine - Aryl halide - Heteroaromatic compound - Acetamide - Vinylogous amide - Urea - Secondary carboxylic acid amide - Sulfoxide - Carboxamide group - Lactam - Amino acid or derivatives - Sulfinyl compound - Secondary amine - Carboxylic acid derivative - Azacycle - Organosulfur compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organoiodide - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: addition compound

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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 50 mg/mL (72.09 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 50
• DMSO(mM) Max Solubility: 72.0949346098943
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 693.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 693.092 Da
• Monoisotopic Mass: 693.092 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1120.000
• 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: 2

XLogP3