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ChemSpider 2D Image | Brigatinib | C29H39ClN7O2P


  • Molecular FormulaC29H39ClN7O2P
  • Average mass584.092 Da
  • Monoisotopic mass583.259155 Da
  • ChemSpider ID34982928

More details:

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

Brigatinib [INN] [USAN]
1197953-54-0 [RN]
2,4-Pyrimidinediamine, 5-chloro-N4-[2-(dimethylphosphinyl)phenyl]-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]- [ACD/Index Name]
5-Chlor-N4-[2-(dimethylphosphoryl)phenyl]-N2-{2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl}-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-Chloro-N4-[2-(dimethylphosphoryl)phenyl]-N2-{2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl}-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-Chloro-N4-[2-(diméthylphosphoryl)phényl]-N2-{2-méthoxy-4-[4-(4-méthyl-1-pipérazinyl)-1-pipéridinyl]phényl}-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
brigatinib [French] [INN]
brigatinib [Spanish] [INN]
brigatinibum [Latin] [INN]

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

AP26113 [DBID] [Wiki]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      ALK MedChem Express HY-12857
      Brigatinib is a highly potent and selective investigational ALK inhibitor with mean IC50 value ? 100 nM in Ba/F3 cells.; IC50 value: ? 100 nM; Target: pan-ALK; in vitro: Brigatinib inhibits all 17 ALK mutants previously observed to confer resistance to Crizotinib, Ceritinib, and/or Alectinib.; in vivo: Brigatinib uniquely maintains substantial activity against the highly recalcitrant G1202R mutant. MedChem Express HY-12857
      Protein Tyrosine Kinase/RTK MedChem Express HY-12857
      Protein Tyrosine Kinase/RTK; MedChem Express HY-12857

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

Density: 1.3±0.1 g/cm3
Boiling Point: 781.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.8±3.0 kJ/mol
Flash Point: 426.6±35.7 °C
Index of Refraction: 1.641
Molar Refractivity: 160.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.29
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 6.00
ACD/KOC (pH 7.4): 60.49
Polar Surface Area: 96 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 443.6±5.0 cm3

Click to predict properties on the Chemicalize site