Takinib - Moligand™, ≥98%(HPLC) , Inhibitor of CDC like kinase 2;Inhibitor of interleukin 1 receptor associated kinase 1;Inhibitor of interleukin 1 receptor associated kinase 4;Inhibitor of mitogen-activated protein kinase kinase kinase 7, CAS No.1111556-, Inhibitor of CDC like kinase 2;Inhibitor of interleukin 1 receptor associated kinase 1;Inhibitor of interleukin 1 receptor associated kinase 4;Inhibitor of mitogen-activated protein kinase kinase kinase 7

CAS: 1111556-37-6 Cat. No.: T288176 Molecular Weight: 322.37 EC Number: 841-675-9 PubChem CID: 37750349

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

N17080 | SCHEMBL20063046 | F0918-1884 | A928060 | Tox21_300612 | Diethyl phthalate, 99% | NSC789624 | NSC-789624 | UNII-Z56NTB3YHJ | CCG-267729 | Z332866662 | 1-N-(1-propyl-1H-1,3-benzodiazol-2-yl)benzene-1,3-dicarboxamide | AKOS037515558 | GTPL9655 | MFC

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Application

Takinib has been used as an inhibitor of transforming 28 growth factor - β-activated kinase -1 (TAK-1) in human leukemia monocytic THP-1 cells. It may be used as a TAK1 inhibitor in Jurkat cells.

Specifications

Synonyms

N17080 | SCHEMBL20063046 | F0918-1884 | A928060 | Tox21_300612 | Diethyl phthalate, 99% | NSC789624 | NSC-789624 | UNII-Z56NTB3YHJ | CCG-267729 | Z332866662 | 1-N-(1-propyl-1H-1, 3-benzodiazol-2-yl)benzene-1, 3-dicarboxamide | AKOS037515558 | GTPL9655 | MFC

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective TAK1/MAP3K7 kinase inhibitor (IC50= 8.2-9.5 nM). Selective for TAK1 over IRAK4, IRAK1, GCK, CLK2 and MINK1 (IC50values = 120, 390, 430, 430 and 1900 nM, respectively). Demonstrates weak inhibition at Src and Yes1. Exhibits no inhibiti

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.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of CDC like kinase 2;Inhibitor of interleukin 1 receptor associated kinase 1;Inhibitor of interleukin 1 receptor associated kinase 4;Inhibitor of mitogen-activated protein kinase kinase kinase 7

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504770128
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770128
• Canonical Smiles: CCCN1C2=CC=CC=C2N=C1NC(=O)C3=CC=CC(=C3)C(=O)N
• IUPAC Name: 3-N-(1-propylbenzimidazol-2-yl)benzene-1,3-dicarboxamide
• InChIKey: UOZVVPXKJGOFIG-UHFFFAOYSA-N
• INCHI: 1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24)
• Isomeric SMILES: CCCN1C2=CC=CC=C2N=C1NC(=O)C3=CC=CC(=C3)C(=O)N
• Alternate CAS: 1111556-37-6
• PubChem CID: 37750349
• MeSH Entry Terms: EDHS-206;takinib
• Molecular Weight: 322.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Benzamides Benzoyl derivatives N-substituted imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzimidazole - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

Associated Targets(Human)

IRAK4 Tchem Interleukin-1 receptor-associated kinase 4 (1 Activities)

Discover Target: IRAK4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

IRAK1 Tchem Interleukin-1 receptor-associated kinase 1 (1 Activities)

Discover Target: IRAK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAP3K7 Tchem Mitogen-activated protein kinase kinase kinase 7 (1 Activities)

Discover Target: MAP3K7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CLK2 Tchem Dual specificity protein kinase CLK2 (1 Activities)

Discover Target: CLK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 32.24, Max Conc. mM: 100
• Molecular Weight: 322.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 322.143 Da
• Monoisotopic Mass: 322.143 Da
• Topological Polar Surface Area: 90.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 470.000
• 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