K 03861 - ≥98%(HPLC) , CAS No.853299-07-7

CAS: 853299-07-7 Cat. No.: K286672 Peso molecular: 501.51

GRADE & PURITY ≥98%(HPLC)

Synonyms

K03861 | 1-[4-(2-Aminopyrimidin-4-yloxy)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-trifluoromethylphenyl]urea | AUZ454 | CCG 269702 | AUZ 454 | K-03861 | AUZ-454 | CCG269702 | K 03861 | CCG-269702 | N-[4-[(2-Amino-4-pyrimidinyl)oxy]phenyl]-N′-[4-[(4-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

K03861 | 1-[4-(2-Aminopyrimidin-4-yloxy)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-trifluoromethylphenyl]urea | AUZ454 | CCG 269702 | AUZ 454 | K-03861 | AUZ-454 | CCG269702 | K 03861 | CCG-269702 | N-[4-[(2-Amino-4-pyrimidinyl)oxy]phenyl]-N′-[4-[(4-

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

K03861 is an ATP site-binding, cyclin-competitive, type II CDK2 inhibitor that selectively targets and locks the kinase in its inactive DFG-out conformation (CDK2 Kd = 50 nM, DFG-out stabilizing CDK2-C118L/A144C mutant Kd = 9.7 nM without vs. 134.1 nM wit

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.

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504766220
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766220
• Sonrisas canónicas: CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC(=NC=C4)N)C(F)(F)F
• IUPAC Name: 1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• InChIKey: PWDLXPJQFNVTNL-UHFFFAOYSA-N
• INCHI: 1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
• Isómeros SMILES: CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC(=NC=C4)N)C(F)(F)F
• Peso molecular: 501.51
• Reaxy-Rn: 14559510
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14559510&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: N-phenylureas Trifluoromethylbenzenes Benzylamines Phenol ethers Phenoxy compounds Phenylmethylamines Aminopyrimidines and derivatives N-methylpiperazines Aralkylamines Heteroaromatic compounds Ureas Trialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Trifluoromethylbenzene - N-phenylurea - Phenoxy compound - Phenol ether - Benzylamine - Phenylmethylamine - Aminopyrimidine - Aralkylamine - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Piperazine - 1,4-diazinane - Pyrimidine - Benzenoid - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Urea - Azacycle - Organoheterocyclic compound - Organohalogen compound - Primary amine - Alkyl halide - Alkyl fluoride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Organofluoride - Organonitrogen 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)

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)

Discover Target: CDK1

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 25.08, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 50.15, Max Conc. mM: 100
• Peso molecular: 501.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 501.21 Da
• Monoisotopic Mass: 501.21 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 700.000
• 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