CNX-774 - Moligand™, ≥99% , Inhibitor of Bruton tyrosine kinase, CAS No.1202759-32-7, Inhibitor of Bruton tyrosine kinase

CAS: 1202759-32-7 Cat. No.: C413725 Peso molecular: 499.5

GRADE & PURITY Moligand™, ≥99%

Synonyms

4-(4-((4-((3-acrylamidophenyl)amino)-5-fluoropyrimidin-2-yl)amino)phenoxy)-N-methylpicolinamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

CNX-774 CNX-774 is an irreversible, orally active, and highly selective BTK inhibitor with IC50 of <1 nM.

Targets

BTK <1 nM

In vitro

In cellular assays, CNX-774 demonstrates potent inhibitory activity towards BTK with IC50 of 1-10 nM by targeting Cys-481 residue within the ATP binding site of the enzyme.

Specifications

Sinónimos

4-(4-((4-((3-acrylamidophenyl)amino)-5-fluoropyrimidin-2-yl)amino)phenoxy)-N-methylpicolinamide

Especificaciones y pureza

Moligand™, ≥99%

Mecanismos bioquímicos y fisiológicos

CNX-774 is an irreversible, orally active, and highly selective BTK inhibitor with IC50 of <1 nM.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of Bruton tyrosine kinase

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504771722
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771722
• Sonrisas canónicas: CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)F
• IUPAC Name: 4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
• InChIKey: VVLHQJDAUIPZFH-UHFFFAOYSA-N
• INCHI: 1S/C26H22FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)
• Isómeros SMILES: CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)F
• Peso molecular: 499.5
• Reaxy-Rn: 19928388
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19928388&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Pyridinecarboxamides Anilides 2-heteroaryl carboxamides Phenoxy compounds Phenol ethers Aniline and substituted anilines N-arylamides Aminopyrimidines and derivatives Halopyrimidines Imidolactams Aryl fluorides Acrylic acids and derivatives Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Secondary amines Hydrocarbon derivatives Organic oxides Organofluorides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Anilide - 2-heteroaryl carboxamide - Phenoxy compound - Phenol ether - Aniline or substituted anilines - N-arylamide - Aminopyrimidine - Halopyrimidine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridine - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Acrylic acid or derivatives - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Organonitrogen compound - Carbonyl group - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organofluoride - Organic oxide - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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

Objetivos asociados (humanos)

BTK Tclin Tyrosine-protein kinase BTK (3 Activities)

Discover Target: BTK

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

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

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

BMX Tchem Tyrosine-protein kinase BMX (1995 Activities)

Discover Target: BMX

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

BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)

Discover Target: BTK

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 100 mg/mL (200.2 mM); Ethanol: 2 mg/mL (4.0 mM); Water: Insoluble
• Peso molecular: 499.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 499.177 Da
• Monoisotopic Mass: 499.177 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 766.000
• 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