K 03861 - 10mM in DMSO , CAS No.853299-07-7

CAS: 853299-07-7 Cat. No.: K426316 분자식: C₂₄H₂₆F₃N₇O₂ 분자량: 501.51

GRADE & PURITY 10mM in DMSO

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-methyl-1-piperaz

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

동의어

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-methyl-1-piperaz

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

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

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

INHIBITOR

이름과 식별자

• Pubchem Sid: 528765024
• 정식 스마일: 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)
• 이성체 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
• 분자량: 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
    • 분류 Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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