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ChemSpider 2D Image | Ponatinib | C29H27F3N6O

Ponatinib

  • Molecular FormulaC29H27F3N6O
  • Average mass532.560 Da
  • Monoisotopic mass532.219849 Da
  • ChemSpider ID24747381

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-(2-(Imidazo[1,2-b]pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
3-(Imidazo[1,2-b]pyridazin-3-ylethinyl)-4-methyl-N-{4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluormethyl)phenyl}benzamid [German] [ACD/IUPAC Name]
3-(Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl}benzamide [ACD/IUPAC Name]
3-(Imidazo[1,2-b]pyridazin-3-yléthynyl)-4-méthyl-N-{4-[(4-méthyl-1-pipérazinyl)méthyl]-3-(trifluorométhyl)phényl}benzamide [French] [ACD/IUPAC Name]
943319-70-8 [RN]
Benzamide, 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]- [ACD/Index Name]
Iclusig [Trade name]
ponatinibum [Latin] [INN]
[943319-70-8]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP 24534 [DBID]
AP24534 [DBID]
UNII:4340891KFS [DBID]
4340891KFS [DBID]
CCRIS 4693 [DBID]
UNII-4340891KFS [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1857
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1857
      L01XE24 Wikidata Q198728
      no pictogram Axon Medchem 1857
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1857
      Warning Axon Medchem 1857
    • Target Organs:

      VEGFR inhibitor TargetMol T2372
    • Chemical Class:

      A benzamide obtained by the formal condensation of the carboxy group of 3-(imidazo[1,2-<ital>b</ital>]pyridazin-3-ylethynyl)-4-methylbenzoic acid with the anilino group of 4-[(4-methylpiperazin-1-yl)m ethyl]-3-(trifluoromethyl)aniline. ChEBI CHEBI:78543
    • Bio Activity:

      Abl Kinase Tocris Bioscience 4274
      Abl, PDGFR??, VEGFR2, FGFR1, Src TargetMol T2372
      Bcr-Abl FGFR FLT3 VEGFR MedChem Express HY-12047
      Enzymes Tocris Bioscience 4274
      Kinases Tocris Bioscience 4274
      Potent multi-kinase and pan-Bcr-Abl inhibitor Tocris Bioscience 4274
      Potent multi-kinase and pan-Bcr-Abl inhibitor. Displays potent activity against cell lines expressing native Bcr-Abl or Bcr-AblT3151 (IC50 values are 0.37 and 2.0 nM respectively); also inhibits other Abl kinase domain mutants at nanomolar potencies. Exhibits inhibitory activity against PDGFR?, c-Src and c-Kit (IC50 values are 1.1, 5.4 and 12.5 nM respectively); potently inhibits FGFR and VEGFR family kinases. Orally active. Tocris Bioscience 4274
      Potent multi-kinase and pan-Bcr-Abl inhibitor. Displays potent activity against cell lines expressing native Bcr-Abl or Bcr-AblT3151 (IC50 values are 0.37 and 2.0 nM respectively); also inhibits other Abl kinase domain mutants at nanomolar potencies. Exhibits inhibitory activity against PDGFRalpha, c-Src and c-Kit (IC50 values are 1.1, 5.4 and 12.5 nM respectively); potently inhibits FGFR and VEGFR family kinases. Orally active. Tocris Bioscience 4274
      Potent multi-kinase and pan-Bcr-Abl inhibitor. Displays potent activity against cell lines expressing native Bcr-Abl or Bcr-AblT3151 (IC50 values are 0.37 and 2.0 nM respectively); also inhibits other Abl kinase domain mutants at nanomolar potencies. Exhibits inhibitory activity against PDGFR?, c-Src and c-Kit (IC50 values are 1.1, 5.4 and 12.5 nM respectively); potently inhibits FGFR and VEGFR fa mily kinases. Orally active. Tocris Bioscience 4274
      Protein Tyrosine Kinase/RTK; MedChem Express HY-12047
      Tyrosine Kinase/Adaptors TargetMol T2372

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 145.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 4.01
ACD/KOC (pH 5.5): 24.53
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 179.34
ACD/KOC (pH 7.4): 1095.86
Polar Surface Area: 66 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 412.2±7.0 cm3

Click to predict properties on the Chemicalize site






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