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 Summenformel: C₁₉H₁₄FN₃O₃S Molekulargewicht: 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

Synonyme

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

Spezifikationen & Reinheit

Moligand™, ≥95%

Biochemische und physiologische Mechanismen

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

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

ALLOSTERIC MODULATOR

Mechanismus der Wirkung

Allosteric modulator of epidermal growth factor receptor

Reinheit

≥95%

Namen und Kennungen

• Pubchem Sid: 504772917
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772917
• Kanonisches Lächeln: 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)
• Isomere SMILES: C1C2=CC=CC=C2C(=O)N1C(C3=C(C=CC(=C3)F)O)C(=O)NC4=NC=CS4
• MeSH-Eintrag: 2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide;EAI045
• Molekulargewicht: 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
    • Klasse Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

BaF3 (4657 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 76 mg/mL (198.22 mM); Water: Insoluble; Ethanol: Insoluble
• Molekulargewicht: 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