AS601245 - Moligand™, ≥95% , Inhibitor of mitogen-activated protein kinase 10, CAS No.345987-15-7, Inhibitor of mitogen-activated protein kinase 10

CAS: 345987-15-7 Cat. No.: A275935 Molecular Weight: 372.45

GRADE & PURITY Moligand™, ≥95%

Synonyms

VNA98715 | HY-11010 | Q27163222 | 2-(4-dimethylaminophenyl)-1h-benzimidazole | 2-Benzothiazoleacetonitrile, alpha-(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)- | benzoic acid (4-oxo-cyclohexyl) ester | (2s)-1,3-Benzothiazol-2-Yl{2-[(2-Pyridin-3-Ylethyl

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

product description：

A cell-permeable pyrimidinyl compound that displays anti-inflammatory properties. Acts as a potent, reversible, and ATP-competitive inhibitor of c-Jun N-terminal kinase (JNK, IC50 = 150, 220, and 70 nM for hJNK1, hJNK2, and hJNK3, respectively) with a 10- to 100-fold greater selectivity over a panel of 25 other commonly studied kinases (IC50 typically in the range of 1-10 µM or no effect at 10 µM). Its in vivo efficacy has been demonstrated in gerbils, mice, and rats via oral, i.v., or i.p. administration. 

Biochemical mechanism:

Cell permeable: yes

Product competes with ATP.

Primary Target

hJNK 1, hJNK 2, hJNK 3

Reversible: yes

Target IC50: 150, 220, and 70 nM for hJNK1, hJNK2, and hJNK3, respectively

Specifications

Synonyms

VNA98715 | HY-11010 | Q27163222 | 2-(4-dimethylaminophenyl)-1h-benzimidazole | 2-Benzothiazoleacetonitrile, alpha-(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)- | benzoic acid (4-oxo-cyclohexyl) ester | (2s)-1, 3-Benzothiazol-2-Yl{2-[(2-Pyridin-3-Ylethyl

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Potent, selective, ATP competitive JNK inhibitor (IC 50 values are 150, 220 and 70 nM for hJNK1, 2 and 3 respectively). Reduces cell adhesion and migration in cancer cells. anti-ischemic effects in vivo .

Storage

Store at -20°C, Desiccated

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 mitogen-activated protein kinase 10

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504765253
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765253
• Canonical Smiles: C1=CC=C2C(=C1)N=C(S2)C(C#N)C3=NC(=NC=C3)NCCC4=CN=CC=C4
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
• InChIKey: RCYPVQCPYKNSTG-UHFFFAOYSA-N
• INCHI: 1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)
• Isomeric SMILES: C1=CC=C2C(=C1)N=C(S2)C(C#N)C3=NC(=NC=C3)NCCC4=CN=CC=C4
• Molecular Weight: 372.45
• Reaxy-Rn: 10192916
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10192916&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Secondary alkylarylamines Aminopyrimidines and derivatives Pyridines and derivatives Benzenoids Thiazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Aminopyrimidine - Secondary aliphatic/aromatic amine - Pyridine - Pyrimidine - Benzenoid - Thiazole - Azole - Heteroaromatic compound - Secondary amine - Nitrile - Carbonitrile - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organonitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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)

MAPK10 Tchem Mitogen-activated protein kinase 10 (1 Activities)

Discover Target: MAPK10

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

MAPK8 Tchem c-Jun N-terminal kinase, JNK (688 Activities)

Discover Target: MAPK8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 25 mM
• Molecular Weight: 372.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 372.116 Da
• Monoisotopic Mass: 372.116 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 522.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1