ChemSpider 2D Image | Alisertib | C27H20ClFN4O4


  • Molecular FormulaC27H20ClFN4O4
  • Average mass518.924 Da
  • Monoisotopic mass518.115723 Da
  • ChemSpider ID24700147

More details:

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

1028486-01-2 [RN]
4-{[9-Chlor-7-(2-fluor-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoesäure [German] [ACD/IUPAC Name]
4-{[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxy-benzoic acid
4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid [ACD/IUPAC Name]
Acide 4-{[9-chloro-7-(2-fluoro-6-méthoxyphényl)-5H-pyrimido[5,4-d][2]benzazépin-2-yl]amino}-2-méthoxybenzoïque [French] [ACD/IUPAC Name]
alisertib [French] [INN]
alisertib [Spanish] [INN]
alisertibum [Latin] [INN]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2003
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2003
      IRRITANT Matrix Scientific 097249
      no pictogram Axon Medchem 2003
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2003
      Warning Axon Medchem 2003
    • Target Organs:

      Aurora Kinase inhibitor TargetMol T2241
    • Bio Activity:

      Alisertib (MLN8237) is a selective Aurora A inhibitor with IC50 of 1.2 nM; has >200-fold higher selectivity for Aurora A than Aurora B.; IC50 Value: 1.2 nM (Aurora A); Target: Aurora A; in vitro: MLN8237 (0.5 ?M) treatment inhibits the phosphorylation of Aurora A in MM1.S and OPM1 cells, without affecting the Aurora B mediated histone H3 phosphorylation. MedChem Express HY-10971
      Aurora A, Aurora B TargetMol T2241
      Aurora Kinase MedChem Express HY-10971
      Cell Cycle/Checkpoint TargetMol T2241
      Cell Cycle/DNA Damage MedChem Express HY-10971
      Cell Cycle/DNA Damage; MedChem Express HY-10971

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

Density: 1.4±0.1 g/cm3
Boiling Point: 729.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.7±3.0 kJ/mol
Flash Point: 394.8±35.7 °C
Index of Refraction: 1.671
Molar Refractivity: 135.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 603.11
ACD/KOC (pH 5.5): 1352.54
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 18.73
ACD/KOC (pH 7.4): 42.00
Polar Surface Area: 106 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 360.9±7.0 cm3

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