ChemSpider 2D Image | duvelisib | C22H17ClN6O


  • Molecular FormulaC22H17ClN6O
  • Average mass416.863 Da
  • Monoisotopic mass416.115234 Da
  • ChemSpider ID28637766
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1(2H)-Isoquinolinone, 8-chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]- [ACD/Index Name]
1201438-56-3 [RN]
8-Chlor-2-phenyl-3-[(1S)-1-(3H-purin-6-ylamino)ethyl]-1(2H)-isochinolinon [German] [ACD/IUPAC Name]
8-Chloro-2-phényl-3-[(1S)-1-(3H-purin-6-ylamino)éthyl]-1(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
8-Chloro-2-phenyl-3-[(1S)-1-(3H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone [ACD/IUPAC Name]
duvelisib [Spanish] [INN]
duvélisib [French] [INN]

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

610V23S0JI [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Duvelisib (IPI-145) is a novel and selective PI3K ?/? inhibitor with Ki and IC50 of 23 pM/243 pM and 1 nM/50 nM, highly selective for PI3K ?/? than other protein kinases.; IC50 value: 1 nM/50 nM (PI3K ?/?) [1]; Target: PI3K ?/?; in vitro: IPI-145 suppresses murine/human B-cell proliferation with EC50 of 0.5 nM/0.5 nM and also inhibits human T-cell proliferation with EC50 of 9.5 nM [1].; in vivo: IPI-145 (10 mg/kg, p.o.) shows well pharmacokinetics with Cmax and AUC of 390 ng/mL and 137 ng/mL in mouse and rat. MedChem Express HY-17044
      PI3K MedChem Express HY-17044
      PI3K/Akt/mTOR MedChem Express HY-17044
      PI3K/Akt/mTOR; MedChem Express HY-17044

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.757
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1240.57
ACD/KOC (pH 5.5): 5677.57
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1254.83
ACD/KOC (pH 7.4): 5742.81
Polar Surface Area: 87 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 82.4±3.0 dyne/cm
Molar Volume: 282.8±3.0 cm3

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