JCN037 - ≥98% , CAS No.2305154-31-6

CAS: 2305154-31-6 Cat. No.: J412606 분자식: C₁₆H₁₁BrFN₃O₂ 분자량: 376.18

GRADE & PURITY ≥98%

Synonyms

JGK037 | N-(3-Bromo-2-fluorophenyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

개요

Information

JCN037 (JGK037) is potent, non-covalent and brain-penetrant inhibitor of EGFR tyrosine kinase with IC50 of 2.49 nM, 3.95 nM, 4.48 nM for EGFR, p-wtEGFR and pEGFRvⅢ, respectively.

Specifications

동의어

JGK037 | N-(3-Bromo-2-fluorophenyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

JCN037 (JGK037) is potent, non-covalent and brain-penetrant inhibitor of EGFR tyrosine kinase with IC50 of 2.49 nM, 3.95 nM, 4.48 nM for EGFR, p-wtEGFR and pEGFRvⅢ, respectively.

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• Pubchem Sid: 528764975
• 정식 스마일: C1COC2=C(O1)C=C3C(=C2)N=CN=C3NC4=C(C(=CC=C4)Br)F
• IUPAC Name: N-(3-bromo-2-fluorophenyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
• InChIKey: MTLUFWWVOINWEL-UHFFFAOYSA-N
• INCHI: 1S/C16H11BrFN3O2/c17-10-2-1-3-11(15(10)18)21-16-9-6-13-14(23-5-4-22-13)7-12(9)19-8-20-16/h1-3,6-8H,4-5H2,(H,19,20,21)
• 이성체 SMILES: C1COC2=C(O1)C=C3C(=C2)N=CN=C3NC4=C(C(=CC=C4)Br)F
• 분자량: 376.18
• Reaxy-Rn: 34429178
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34429178&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Benzo-1,4-dioxanes Fluorobenzenes Bromobenzenes Alkyl aryl ethers Para dioxins Imidolactams Hydropyrimidines Heteroaromatic compounds Vinyl fluorides Vinyl bromides Secondary amines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Fluoroalkenes Carboximidamides Bromoalkenes Azacyclic compounds Amidines Organopnictogen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Benzodioxane - Benzo-1,4-dioxane - Halobenzene - Fluorobenzene - Bromobenzene - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Para-dioxin - 5,6-dihydropyrimidine - Hydropyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Oxacycle - Azacycle - Fluoroalkene - Bromoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl halide - Vinyl fluoride - Vinyl bromide - Secondary amine - Ether - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• 설명: 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

관련 대상(인간)

EGFR Tclin Epidermal growth factor receptor (2 Activities)

Discover Target: EGFR

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 376.180 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 375.002 Da
• Monoisotopic Mass: 375.002 Da
• Topological Polar Surface Area: 56.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 419.000
• 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