AZD3229 - ≥98% , CAS No.2248003-60-1

CAS: 2248003-60-1 Cat. No.: A414175 Molecular Weight: 479.51

GRADE & PURITY ≥98%

Synonyms

AZD3229 | AZD-3229 | N-(4-((5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl)amino)phenyl)-2-(4-isopropyl-1H-1,2,3-triazol-1-yl)acetamide | HY-112802 | N-{4-[(6,7-dimethoxyquinazolin-4-yl)oxy]phenyl}-2-[4-(propan-2-yl)-1H-1,2,3-triazol-1-yl]acetamide | N-[4-[[

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

AZD3229 is a potent, pan-Kit (c-Kit) mutantinhibitor with potent single digit nM growth inhibition against a diverse panel of mutant Kit (c-Kit) driven Ba/F3 cell lines (GI50=1-50 nM), with good margin to KDR-driven effects. It also inhibitsPDGFR mutants(Tel-PDGFRα, Tel-PDGFRβ, V561D/D842V).

Targets

Kit ; PDGFRα ; PDGFRβ

In vivo

In preclinical species, bioavailability is high and clearance low across all of mouse, rat, and dog. Volume of distribution is low consistent with the neutral structure. In in vivo models using Ba/F3 cell lines, AZD3229 at a dose of 20 mg/kg b.i.d induces tumor volume regression more effectively than regorafenib at a dose of 100 mg/kg q.d and imatinib.

Specifications

Synonyms

AZD3229 | AZD-3229 | N-(4-((5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl)amino)phenyl)-2-(4-isopropyl-1H-1, 2, 3-triazol-1-yl)acetamide | HY-112802 | N-{4-[(6, 7-dimethoxyquinazolin-4-yl)oxy]phenyl}-2-[4-(propan-2-yl)-1H-1, 2, 3-triazol-1-yl]acetamide | N-[4-[[

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

AZD3229 is a potent, pan-Kit (c-Kit) mutant inhibitor with potent single digit nM growth inhibition against a diverse panel of mutant Kit (c-Kit) driven Ba/F3 cell lines (GI50=1-50 nM), with good margin to KDR-driven effects. It also inhibits PDGFR mutant

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Product Properties

• ALogP: 3.766
• hba_count: 7
• HBD Count: 2
• Rotatable Bond: 10

Names and Identifiers

• Canonical Smiles: CC(C)C1=CN(N=N1)CC(=O)NC2=CC=C(C=C2)NC3=NC=NC4=C3C(=CC(=C4)OCCOC)F
• IUPAC Name: N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
• InChIKey: FLJOFQUXYAWOPE-UHFFFAOYSA-N
• INCHI: 1S/C24H26FN7O3/c1-15(2)21-12-32(31-30-21)13-22(33)28-16-4-6-17(7-5-16)29-24-23-19(25)10-18(35-9-8-34-3)11-20(23)26-14-27-24/h4-7,10-12,14-15H,8-9,13H2,1-3H3,(H,28,33)(H,26,27,29)
• Isomeric SMILES: CC(C)C1=CN(N=N1)CC(=O)NC2=CC=C(C=C2)NC3=NC=NC4=C3C(=CC(=C4)OCCOC)F
• Molecular Weight: 479.51
• Reaxy-Rn: 33425244
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33425244&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Anilides N-arylamides Aniline and substituted anilines Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Aryl fluorides Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Anilide - Aniline or substituted anilines - N-arylamide - Aminopyrimidine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - 1,2,3-triazole - Azole - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary amine - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)

Discover Target: PDGFRB

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

KIT Tclin Stem cell growth factor receptor (10667 Activities)

Discover Target: KIT

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

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

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

PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)

Discover Target: PDGFRA

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

Caco-2 (12174 Activities)

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

Associated Targets(non-human)

Canis familiaris (36305 Activities)

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

BaF3 (4657 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 96 mg/mL (200.2 mM); Water: ˂1 mg/mL Ethanol: ˂1 mg/mL
• DMSO(mg / mL) Max Solubility: 96
• DMSO(mM) Max Solubility: 200.204375299785
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 479.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 479.208 Da
• Monoisotopic Mass: 479.208 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 667.000
• 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