IRAK4-IN-4 - ≥98% , CAS No.1850276-58-2

CAS: 1850276-58-2 Cat. No.: I412539 Molecular Weight: 340.37

GRADE & PURITY ≥98%

Synonyms

1,​2-​Ethanedione,1-​(7-​methyl-​2-​phenylimidazo[1,​2-​a]​pyridin-​3-​yl)​-​2-​phenyl-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

IRAK4-IN-4 IRAK4-IN-4 (compound 15) is an inhibitor of interleukin-1 receptor–associated kinase 4 (IRAK4) and cyclic GMP-AMP synthase (cGAS) with IC50 of 2.8 nM and 2.1 nM, respectively.

Targets

cGAS (Cell-free assay); IRAK4 (Cell-free assay) 2.1 nM; 2.8 nM

Specifications

Synonyms

1, ​2-​Ethanedione, 1-​(7-​methyl-​2-​phenylimidazo[1, ​2-​a]​pyridin-​3-​yl)​-​2-​phenyl-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

IRAK4-IN-4 (compound 15) is an inhibitor of interleukin-1 receptor–associated kinase 4 (IRAK4) and cyclic GMP-AMP synthase (cGAS) with IC50 of 2.8 nM and 2.1 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%

Product Properties

• ALogP: 4.722
• hba_count: 3
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 504773591
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773591
• Canonical Smiles: CC1=CC2=NC(=C(N2C=C1)C(=O)C(=O)C3=CC=CC=C3)C4=CC=CC=C4
• IUPAC Name: 1-(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-phenylethane-1,2-dione
• InChIKey: AHNNWZOVCRQAAH-UHFFFAOYSA-N
• INCHI: 1S/C22H16N2O2/c1-15-12-13-24-18(14-15)23-19(16-8-4-2-5-9-16)20(24)22(26)21(25)17-10-6-3-7-11-17/h2-14H,1H3
• Molecular Weight: 340.37
• Reaxy-Rn: 28981961
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28981961&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Imidazopyridines Imidazo[1,2-a]pyridines Benzoyl derivatives Aryl ketones Dihydropyridines Carbonylimidazoles Alpha-diketones Alpha-branched alpha,beta-unsaturated ketones Heteroaromatic compounds Enones Acryloyl compounds Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Amidines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylimidazole - Imidazo[1,2-a]pyridine - Imidazopyridine - Aryl ketone - Benzoyl - Dihydropyridine - Imidazole-4-carbonyl group - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Pyridine - Monocyclic benzene moiety - Alpha-diketone - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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: Solubility (25°C) In vitro DMSO: 68 mg/mL (199.78 mM); Ethanol: 68 mg/mL (199.78 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 68
• DMSO(mM) Max Solubility: 199.782589534918
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 340.400 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 340.121 Da
• Monoisotopic Mass: 340.121 Da
• Topological Polar Surface Area: 51.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 522.000
• 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