EAI045 - Moligand™, ≥95% , Allosteric modulator of epidermal growth factor receptor, CAS No.1942114-09-1, Allosteric modulator of epidermal growth factor receptor

CAS: 1942114-09-1 Cat. No.: E413951 Peso molecular: 383.4

GRADE & PURITY Moligand™, ≥95%

Synonyms

2H-​Isoindole-​2-​acetamide,α-​(5-​fluoro-​2-​hydroxyphenyl)​-​1,​3-​dihydro-​1-​oxo-​N-​2-​thiazolyl- | (Z)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxoisoindolin-2-yl)-N-(thiazol-2-yl)acetimidic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

2H-​Isoindole-​2-​acetamide, α-​(5-​fluoro-​2-​hydroxyphenyl)​-​1, ​3-​dihydro-​1-​oxo-​N-​2-​thiazolyl- | (Z)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxoisoindolin-2-yl)-N-(thiazol-2-yl)acetimidic acid

Especificaciones y pureza

Moligand™, ≥95%

Mecanismos bioquímicos y fisiológicos

EAI045 is an allosteric inhibitor that targets selected drug-resistant EGFR mutants but spares the wild-type receptor.

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

ALLOSTERIC MODULATOR

Mecanismo de acción

Allosteric modulator of epidermal growth factor receptor

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504772917
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772917
• Sonrisas canónicas: C1C2=CC=CC=C2C(=O)N1C(C3=C(C=CC(=C3)F)O)C(=O)NC4=NC=CS4
• IUPAC Name: 2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
• InChIKey: YTUFHOKUFOQRDF-UHFFFAOYSA-N
• INCHI: 1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
• Isómeros SMILES: C1C2=CC=CC=C2C(=O)N1C(C3=C(C=CC(=C3)F)O)C(=O)NC4=NC=CS4
• Términos de entrada MeSH: 2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;EAI045
• Peso molecular: 383.4
• Reaxy-Rn: 33071410
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33071410&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Phenylacetamides Alpha amino acids and derivatives Isoindoles P-fluorophenols N-arylamides Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylacetamide - Isoindolone - Alpha-amino acid or derivatives - Isoindole - N-arylamide - 4-fluorophenol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Thiazole - Tertiary carboxylic acid amide - Azole - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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)

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

Objetivos asociados (no humanos)

BaF3 (4657 Activities)

Explore this target

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: 76 mg/mL (198.22 mM); Water: Insoluble; Ethanol: Insoluble
• Peso molecular: 383.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 383.074 Da
• Monoisotopic Mass: 383.074 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 580.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1