CHIR 99021 trihydrochloride - Moligand™, ≥98%(HPLC) , CAS No.1782235-14-6

CAS: 1782235-14-6 Cat. No.: C288576 Molecular Weight: 574.72

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

HY-10182B | E77136 | CHIR 99021 trihydrochloride (252917-06-9 free base) | CHIR-99021 trihydrochloride | LMF6N91874 | Laduviglusib (trihydrochloride) | CHIR 99021 trihydrochloride | CT99021 trihydrochloride | CT99021 trihydrochloride;CHIR-99021 3HCl; GSK

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Laduviglusib (CHIR-99021) trihydrochloride is a potent and selective GSK-3α/β inhibitor with IC50s of 10 nM and 6.7 nM. Laduviglusib trihydrochloride shows >500-fold selectivity for GSK-3 over CDC2, ERK2 and other protein kinases. Laduviglusib trihydrochloride is also a potent Wnt/β-catenin signaling pathway activator. Laduviglusib trihydrochloride enhances mouse and human embryonic stem cells self-renewal. Laduviglusib trihydrochloride induces autophagy.

Specifications

Synonyms

HY-10182B | E77136 | CHIR 99021 trihydrochloride (252917-06-9 free base) | CHIR-99021 trihydrochloride | LMF6N91874 | Laduviglusib (trihydrochloride) | CHIR 99021 trihydrochloride | CT99021 trihydrochloride | CT99021 trihydrochloride;CHIR-99021 3HCl; GSK

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Hydrochloride salt ofCHIR 99021, a highly selective GSK-3 inhibitor.

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

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C=C4)C#N.Cl.Cl.Cl
• IUPAC Name: 6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile;trihydrochloride
• InChIKey: DSFVSCNMMZRCIA-UHFFFAOYSA-N
• INCHI: 1S/C22H18Cl2N8.3ClH/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19;;;/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32);3*1H
• Isomeric SMILES: CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C=C4)C#N.Cl.Cl.Cl
• Molecular Weight: 574.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Dichlorobenzenes 3-pyridinecarbonitriles Aminopyrimidines and derivatives Aminopyridines and derivatives Imidolactams Aryl chlorides Imidazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organochlorides Hydrochlorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - 1,3-dichlorobenzene - 3-pyridinecarbonitrile - Aminopyridine - Aminopyrimidine - Halobenzene - Chlorobenzene - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Azole - Imidazole - Carbonitrile - Nitrile - Azacycle - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrochloride - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: Solvent:water, Max Conc. mg/mL: 14.37, Max Conc. mM: 25; Solvent:DMSO, Max Conc. mg/mL: 28.74, Max Conc. mM: 50
• Sensitivity: Moisture sensitive
• Molecular Weight: 574.700 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 574.03 Da
• Monoisotopic Mass: 572.033 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 645.000
• 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: 4

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