Ponatinib hydrochloride - ≥99% , Bcr/Abl fusion protein inhibitor, CAS No.1114544-31-8, Bcr/Abl fusion protein inhibitor

CAS: 1114544-31-8 Cat. No.: P649469 Molecular Weight: 569.02 EC Number: 696-530-0 PubChem CID: 46908927

GRADE & PURITY ≥99%

Synonyms

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride | 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}b

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Ponatinib (AP24534) hydrochloride is a hydrochloride of ponatinib. Ponatinib is an orally active multi-targeted kinase inhibitor with IC 50 s of 0.37 nM, 1.1 nM, 1.5 nM, 2.2 nM, and 5.4 nM for Abl , PDGFRα , VEGFR2 , FGFR1 , and Src , respectively

Form:Solid

IC50& Target:LYN 0.24 nM (IC 50 ) Abl 0.37 nM (IC 50 ) PDGFRα 1.1 nM (IC 50 ) VEGFR2 1.5 nM (IC 50 ) FGFR1 2.2 nM (IC 50 ) Src 5.4 nM (IC 50 )

Specifications

Synonyms

3-(2-imidazo[1, 2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride | 3-(imidazo[1, 2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}b

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Ponatinib (AP24534) hydrochloride is a hydrochloride of ponatinib. Ponatinib is an orally active multi-targeted kinase inhibitor with IC 50 s of 0.37 nM, 1.1 nM, 1.5 nM, 2.2 nM, and 5.4 nM for Abl , PDGFRα , VEGFR2 , FGFR1 , and Src , respectively.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Action Type

INHIBITOR

Mechanism of action

Bcr/Abl fusion protein inhibitor

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5.Cl
• IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride
• InChIKey: BWTNNZPNKQIADY-UHFFFAOYSA-N
• INCHI: 1S/C29H27F3N6O.ClH/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37;/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39);1H
• Isomeric SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5.Cl
• Alternate CAS: 1114544-31-8
• PubChem CID: 46908927
• MeSH Entry Terms: 3-(2-(imidazo(1,2-b)pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-y-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide;AP 24534;AP-24534;AP24534;Iclusig;ponatinib;ponatinib hydrochloride
• Molecular Weight: 569.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Trifluoromethylbenzenes p-Toluamides Benzamides Benzoyl derivatives Benzylamines Phenylmethylamines N-methylpiperazines Aralkylamines N-substituted imidazoles Pyridazines and derivatives Heteroaromatic compounds Amino acids and derivatives Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - Trifluoromethylbenzene - Toluamide - P-toluamide - Benzoic acid or derivatives - Benzamide - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - N-methylpiperazine - Toluene - 1,4-diazinane - N-substituted imidazole - Pyridazine - Piperazine - Heteroaromatic compound - Azole - Imidazole - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organohalogen compound - Amine - Hydrochloride - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 25 mg/mL (43.94 mM; ultrasonic and warming and heat to 60°C)
• Sensitivity: Moisture sensitive
• Molecular Weight: 569.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 568.197 Da
• Monoisotopic Mass: 568.197 Da
• Topological Polar Surface Area: 65.800 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 910.000
• 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

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