AST-1306 - Moligand™, ≥98% , Inhibitor of epidermal growth factor receptor;Inhibitor of erb-b2 receptor tyrosine kinase 2;Inhibitor of erb-b2 receptor tyrosine kinase 4, CAS No.897383-62-9, Inhibitor of epidermal growth factor receptor;Inhibitor of erb-b2 receptor tyrosine kinase 2;Inhibitor of erb-b2 receptor tyrosine kinase 4

CAS: 897383-62-9 Cat. No.: A127889 Summenformel: C₂₄H₁₈ClFN₄O₂ Molekulargewicht: 448.88

GRADE & PURITY Moligand™, ≥98%

Synonyms

ALL-3 | MANDELIC-2,3,4,5,6-D5 ACID | SB19364 | SR-01000076076-1 | XKB38362 | 4-hydroxy-3-methoxyphenylglycolic acid | AC-32040 | CHEBI:91467 | N-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)acrylamide | n-(4-((3-chloro-4-((3-fluorophe

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

ALL-3 | MANDELIC-2,3,4,5,6-D5 ACID | SB19364 | SR-01000076076-1 | XKB38362 | 4-hydroxy-3-methoxyphenylglycolic acid | AC-32040 | CHEBI:91467 | N-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)acrylamide | n-(4-((3-chloro-4-((3-fluorophe

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

AST-1306 functions as an irreversible inhibitor, most likely through covalent interaction with Cys797 and Cys805 in the catalytic domains of EGFR and ErbB2, respectively. Further studies showed that AST-1306 inactivated pathways downstrea

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

INHIBITOR

Mechanismus der Wirkung

Inhibitor of epidermal growth factor receptor;Inhibitor of erb-b2 receptor tyrosine kinase 2;Inhibitor of erb-b2 receptor tyrosine kinase 4

Reinheit

≥98%

Produkteigenschaften

• ALogP: 5.4

Namen und Kennungen

• Pubchem Sid: 528775083
• Kanonisches Lächeln: 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
• InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
• INCHI: 1S/C24H18ClFN4O2/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/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30)
• Isomere SMILES: C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl
• Alternative CAS-Nummer: 897383-62-9
• MeSH-Eintrag: allitinib;AST 1306;AST-1306;AST1306;N-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)-6-quinazolinyl)acrylamide
• Molekulargewicht: 448.88
• Reaxy-Rn: 14574003
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14574003&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazanaphthalenes
      • Subclass Benzodiazines
        • Ebene5 Quinazolines
          • Ebene6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: 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 Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Secondary amines Organic oxides Carbonyl compounds Organochlorides Organofluorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Phenoxy compound - Phenol ether - N-arylamide - Aniline or substituted anilines - Alkyl aryl ether - Fluorobenzene - Aminopyrimidine - Halobenzene - Chlorobenzene - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Pyrimidine - Benzenoid - Imidolactam - Acrylic acid or derivatives - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Ether - Carboxylic acid derivative - Secondary amine - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

ERBB4 Tclin Receptor tyrosine-protein kinase erbB-4 (1 Activities)

Discover Target: ERBB4

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

ERBB2 Tclin Receptor tyrosine-protein kinase erbB-2 (1 Activities)

Discover Target: ERBB2

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

EGFR Tclin Epidermal growth factor receptor (1 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

NCI-H1975 (4994 Activities)

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

A549 (127892 Activities)

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

A-431 (6446 Activities)

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

Zugehörige Ziele (nicht menschlich)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: ≥22.45 mg/mL in DMSO; insoluble in H2O; insoluble in EtOH
• Molekulargewicht: 448.900 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 448.11 Da
• Monoisotopic Mass: 448.11 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 641.000
• 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