TAK1/MAP4K2 inhibitor 1 - ≥98% , CAS No.1315330-11-0

CAS: 1315330-11-0 Cat. No.: T648184 Molecular Weight: 552.59 PubChem CID: 71254032

GRADE & PURITY ≥98%

Synonyms

AKOS016012030 | n-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methyl-3-((6-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)benzamide | F84885 | BenzaMide, N-[4-[(4-ethyl-1-piperazinyl)Methyl]-3-(trifluoroMethyl)phenyl]-4-Methyl-3-[(6-Methyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

TAK1/MAP4K2 inhibitor 1 is a potent dual TGFβ-activated kinase 1 ( TAK1 ) and mitogen-activated protein kinase kinase kinase kinase 2 ( MAP4K2 ) inhibitor, with IC 50 s of 41.1 nM and 18.2 nM, respectively.

In Vivo

TAK1/MAP4K2 inhibitor 1 has moderate terminal elimination half-life (t 1/2 =2.94 h for mice (1 mg/kg, iv)) . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:TAK1 41.1 nM (IC 50 ) MAP4K2 18.2 nM (IC 50 )

Specifications

Synonyms

AKOS016012030 | n-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methyl-3-((6-methyl-7h-pyrrolo[2, 3-d]pyrimidin-4-yl)oxy)benzamide | F84885 | BenzaMide, N-[4-[(4-ethyl-1-piperazinyl)Methyl]-3-(trifluoroMethyl)phenyl]-4-Methyl-3-[(6-Methyl

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

TAK1/MAP4K2 inhibitor 1 is a potent dual TGFβ-activated kinase 1 ( TAK1 ) and mitogen-activated protein kinase kinase kinase kinase 2 ( MAP4K2 ) inhibitor, with IC 50 s of 41.1 nM and 18.2 nM, respectively.

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

≥98%

Names and Identifiers

• Canonical Smiles: CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=NC=NC5=C4C=C(N5)C)C(F)(F)F
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide
• InChIKey: RWNAOXLCVXJMGM-UHFFFAOYSA-N
• INCHI: 1S/C29H31F3N6O2/c1-4-37-9-11-38(12-10-37)16-21-7-8-22(15-24(21)29(30,31)32)36-27(39)20-6-5-18(2)25(14-20)40-28-23-13-19(3)35-26(23)33-17-34-28/h5-8,13-15,17H,4,9-12,16H2,1-3H3,(H,36,39)(H,33,34,35)
• Isomeric SMILES: CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=NC=NC5=C4C=C(N5)C)C(F)(F)F
• Alternate CAS: 1315330-11-0
• PubChem CID: 71254032
• Molecular Weight: 552.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Diarylethers Trifluoromethylbenzenes p-Toluamides Benzamides Pyrrolo[2,3-d]pyrimidines Benzoyl derivatives Benzylamines Phenylmethylamines Phenoxy compounds Phenol ethers Aralkylamines N-alkylpiperazines Substituted pyrroles Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Organofluorides Alkyl fluorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - Diaryl ether - Trifluoromethylbenzene - Benzamide - Pyrrolopyrimidine - Benzoic acid or derivatives - Pyrrolo[2,3-d]pyrimidine - P-toluamide - Toluamide - Phenoxy compound - Phenylmethylamine - Phenol ether - Benzoyl - Benzylamine - N-alkylpiperazine - Aralkylamine - Toluene - Pyrimidine - Substituted pyrrole - Piperazine - 1,4-diazinane - Heteroaromatic compound - Pyrrole - Tertiary amine - Tertiary aliphatic amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Azacycle - Alkyl halide - Alkyl fluoride - Organohalogen compound - Organofluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Amine - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 50 mg/mL (90.48 mM; Need ultrasonic)
• Molecular Weight: 552.600 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 552.246 Da
• Monoisotopic Mass: 552.246 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 841.000
• 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