ChemSpider 2D Image | acalabrutinib | C26H23N7O2

acalabrutinib

  • Molecular FormulaC26H23N7O2
  • Average mass465.507 Da
  • Monoisotopic mass465.191315 Da
  • ChemSpider ID36764951
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1420477-60-6 [RN]
4-{8-Amino-3-[(2S)-1-(2-butynoyl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl}-N-(2-pyridinyl)benzamid [German] [ACD/IUPAC Name]
4-{8-Amino-3-[(2S)-1-(2-butynoyl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl}-N-(2-pyridinyl)benzamide [ACD/IUPAC Name]
4-{8-Amino-3-[(2S)-1-(2-butynoyl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl}-N-(2-pyridinyl)benzamide [French] [ACD/IUPAC Name]
acalabrutinib [French] [INN]
acalabrutinib [Spanish] [INN]
acalabrutinibum [Latin] [INN]
Benzamide, 4-[8-amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinyl- [ACD/Index Name]
Calquence [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ACP-196 [DBID]
  • Miscellaneous
    • Bio Activity:

      Acalabrutinib (ACP-196) is a second-generation, selective, irreversible inhibitor of BTK (Bruton's tyrosine kinase) that has improved pharmacologic features, including favorable plasma exposure, rapid oral absorption, a short half-life, and the absence of irreversible targeting to alternative kinases, such as EGFR,TEC, and ITK.;Target: BTKAcalabrutinib (ACP-196) is a more selective, irreversible BTK inhibitor that is specifically designed to improve on the safety and efficacy of first-generation BTK inhibitors. Acalabrutinib shows dose dependent inhibition of B-cell receptor signaling in primary CLL cells. In kinase-inhibition assays, acalabrutinib was a more selective BTK inhibitor than ibrutinib. These biochemical findings are physiologically relevant, because acalabrutinib did not;Inhibit EGFR, TEC, or ITK signaling. The findings provide structural, biochemical, and in vitro differentiation of acalabrutinib from ibrutinib. These data, combined with objective clinical responses MedChem Express HY-17600
      Btk MedChem Express HY-17600
      Protein Tyrosine Kinase/RTK; MedChem Express HY-17600

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.715
Molar Refractivity: 133.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.86
ACD/KOC (pH 5.5): 43.94
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.85
ACD/KOC (pH 7.4): 90.95
Polar Surface Area: 119 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 59.8±7.0 dyne/cm
Molar Volume: 339.0±7.0 cm3

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