PF 6274484 - ≥98%(HPLC) , CAS No.1035638-91-5

CAS: 1035638-91-5 Cat. No.: P288199 分子式: C₁₈H₁₄ClFN₄O₂ 分子量: 372.78 PubChem CID: 74766099

GRADE & PURITY ≥98%(HPLC)

Synonyms

PF-6274484 | N-4-(3-Chloro-4-fluorophenyl)amino-7-methoxy-6-quinazolinyl-2-propenamide | N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]-2-propenamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

PF 6274484 is a high affinity, irreversible covalent inhibitor of EGFR kinase with Ki of 0.14 nM. PF 6274484 inhibits the autophosphorylation of wild-type EGFR in A549 cells and EGFRL858R/T790M in H1975 cells with IC50 of 5.8 nM and 6.6 nM, respectively.

Specifications

同義語

PF-6274484 | N-4-(3-Chloro-4-fluorophenyl)amino-7-methoxy-6-quinazolinyl-2-propenamide | N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]-2-propenamide

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

High affinity and potent covalent EGFR kinase inhibitor (Ki= 0.14 nM). Inhibits autophosphorylation of WT and mutant EGFR in tumor cells (IC50values are 5.8 and 6.6 nM, respectively).

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 528766586
• カノニカル・スマイル: COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=C
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide
• InChIKey: TUYDDIWQXWTNSW-UHFFFAOYSA-N
• INCHI: 1S/C18H14ClFN4O2/c1-3-17(25)24-15-7-11-14(8-16(15)26-2)21-9-22-18(11)23-10-4-5-13(20)12(19)6-10/h3-9H,1H2,2H3,(H,24,25)(H,21,22,23)
• 異性体SMILES: COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=C
• PubChem CID: 74766099
• 分子量: 372.78

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Methoxyanilines Anisoles N-arylamides Alkyl aryl ethers Aminopyrimidines and derivatives Chlorobenzenes Fluorobenzenes Aryl fluorides Aryl chlorides Imidolactams Heteroaromatic compounds Acrylic acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Amines Carbonyl compounds Organofluorides Organochlorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Methoxyaniline - Anisole - Phenol ether - Aniline or substituted anilines - N-arylamide - Alkyl aryl ether - Aminopyrimidine - Halobenzene - Chlorobenzene - Fluorobenzene - Monocyclic benzene moiety - Aryl halide - Benzenoid - Imidolactam - Pyrimidine - Aryl chloride - Aryl fluoride - Acrylic acid or derivatives - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• 説明: 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

関連ターゲット（人間）

ERBB3 Tclin Receptor tyrosine-protein kinase erbB-3 (1 Activities)

Discover Target: ERBB3

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

EGFR Tclin Epidermal growth factor receptor (4 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

ERBB3 Tclin Receptor tyrosine-protein kinase erbB-3 (297 Activities)

Discover Target: ERBB3

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 37.28, Max Conc. mM: 100
• 分子量: 372.800 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 372.079 Da
• Monoisotopic Mass: 372.079 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 512.000
• 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