AST-1306 TsOH - ≥98% , CAS No.1050500-29-2

CAS: 1050500-29-2 Cat. No.: A129426 Peso molecular: 621.08

GRADE & PURITY ≥98%

Synonyms

HMS3655D08 | J-523338 | AST-1306 (TsOH) | FT-0741105 | N-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)quinazolin-6-yl)acrylamide 4-methylbenzenesulfonate | J-523873 | 3-Methyl 5-(2-(phenylthio)ethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

AST-1306 TsOH is a novel irreversible inhibitor of EGFR and ErbB2 with IC50 of 0.5 nM and 3 nM, also effective in mutation EGFR T790M/L858R, more potent to ErbB2-overexpressing cells, 3000-fold selective for ErbB family than other kinases,
A potent and selective inhibitor of EGFR phosphorylation.

Specifications

Sinónimos

HMS3655D08 | J-523338 | AST-1306 (TsOH) | FT-0741105 | N-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)quinazolin-6-yl)acrylamide 4-methylbenzenesulfonate | J-523873 | 3-Methyl 5-(2-(phenylthio)ethyl) 2, 4, 6-trimethyl-1, 4-dihydropyridine-3, 5-dicarboxylate

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

AST-1306 TsOH is a potent(pM) and selective inhibitor of EGFR and ErbB4 (IC50 = 500pM and 800 pM, respectively). AST 1306 blocks phosphorylation of EGFR and also prevents downstream pathways. AST 1306 also dose-dependently inhibits EGF-induced EGFR phosph

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)O.C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;4-methylbenzenesulfonic acid
• InChIKey: ZMUKJEHWLJBODV-UHFFFAOYSA-N
• INCHI: 1S/C24H18ClFN4O2.C7H8O3S/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30);2-5H,1H3,(H,8,9,10)
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl
• Peso molecular: 621.08
• Reaxy-Rn: 20392877
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20392877&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: p-Methylbenzenesulfonates Tosyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Aniline and substituted anilines N-arylamides Alkyl aryl ethers Aminopyrimidines and derivatives Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Imidolactams Acrylic acids and derivatives Sulfonyls Organosulfonic acids Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Secondary amines Organic oxides Organochlorides Carbonyl compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Quinazolinamine - P-methylbenzenesulfonate - Benzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Phenol ether - Phenoxy compound - N-arylamide - Aniline or substituted anilines - Aminopyrimidine - Toluene - Chlorobenzene - Fluorobenzene - Halobenzene - Alkyl aryl ether - Benzenoid - Imidolactam - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Heteroaromatic compound - Acrylic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary amine - Azacycle - Ether - Carboxylic acid derivative - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organochloride - Organofluoride - Aromatic heteropolycyclic compound
• Descripción: 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

Objetivos asociados (humanos)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

HepG2 (196354 Activities)

Explore this target

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

Objetivos asociados (no humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO (124 mg/mL), water (<1 mg/mL), and ethanol (<1 mg/mL).
• Peso molecular: 621.100 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 620.13 Da
• Monoisotopic Mass: 620.13 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 847.000
• 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: 2

XLogP3