IRAK4-IN-1 - ≥98% , CAS No.1820787-94-7

CAS: 1820787-94-7 Cat. No.: I412115 Molecular Weight: 337.42

GRADE & PURITY ≥98%

Synonyms

Compound 23

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Compound 23

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

IRAK4-IN-1 is an interleukin-1 receptor associated kinase 4 (IRAK4) inhibitor with IC50 of 7 nM.

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488202644
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202644
• Canonical Smiles: C1CC(CCC1NC2=NC=NC3=C2C=C(C=C3)C#N)N4CCOCC4
• IUPAC Name: 4-[(4-morpholin-4-ylcyclohexyl)amino]quinazoline-6-carbonitrile
• InChIKey: HVQXFGHHSFTACS-UHFFFAOYSA-N
• INCHI: 1S/C19H23N5O/c20-12-14-1-6-18-17(11-14)19(22-13-21-18)23-15-2-4-16(5-3-15)24-7-9-25-10-8-24/h1,6,11,13,15-16H,2-5,7-10H2,(H,21,22,23)
• Isomeric SMILES: C1CC(CCC1NC2=NC=NC3=C2C=C(C=C3)C#N)N4CCOCC4
• Molecular Weight: 337.42
• Reaxy-Rn: 38719368
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38719368&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Secondary alkylarylamines Cyclohexylamines Aminopyrimidines and derivatives Morpholines Imidolactams Benzenoids Heteroaromatic compounds Trialkylamines Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Secondary aliphatic/aromatic amine - Cyclohexylamine - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Oxazinane - Morpholine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Secondary amine - Nitrile - Carbonitrile - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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 (5917 Activities)

Discover Target: IRAK4

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro Ethanol: mg/mL
• Molecular Weight: 337.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 337.19 Da
• Monoisotopic Mass: 337.19 Da
• Topological Polar Surface Area: 74.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 477.000
• 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