ChemSpider 2D Image | Navitoclax | C47H55ClF3N5O6S3


  • Molecular FormulaC47H55ClF3N5O6S3
  • Average mass974.613 Da
  • Monoisotopic mass973.295532 Da
  • ChemSpider ID21864722
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source

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

4-(4-{[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phenylsulfanyl)-2-butanyl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamid e [ACD/IUPAC Name]
4-(4-{[2-(4-Chlorophényl)-5,5-diméthyl-1-cyclohexén-1-yl]méthyl}-1-pipérazinyl)-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phénylsulfanyl)-2-butanyl]amino}-3-[(trifluorométhyl)sulfonyl]phényl)sulfonyl]benzamid e [French] [ACD/IUPAC Name]
4-(4-{[2-(4-Chlorphenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phenylsulfanyl)-2-butanyl]amino}-3-[(trifluormethyl)sulfonyl]phenyl)sulfonyl]benzamid [German] [ACD/IUPAC Name]
923564-51-6 [RN]
Benzamide, 4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(4-morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]phenyl]sulfon yl]- [ACD/Index Name]
Navitoclax [INN] [USAN]
Navitoclax [Spanish] [INN]
Navitoclax [French] [INN]

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

A-855071.0 [DBID]
ABT 263 [DBID]
ABT_263 [DBID]
ABT-263 [DBID]
LY 450108 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      ABT-263 (Navitoclax) is a potent inhibitor of Bcl-xL, Bcl-2 and Bcl-w with Ki of ? 0.5 nM, ?1 nM and ?1 nM.; IC50 Value: ? 0.5 nM(Ki for Bcl-xL); ?1 nM(Ki for Bcl-2); ?1 nM(Ki for Bcl-w); Target: Bcl-2 Family; in vitro: ABT-263 displays the protection afforded by overexpression of Bcl-2 or Bcl-xL with EC50 values of 60 nM and 20 nM, respectively. MedChem Express HY-10087
      Apoptosis MedChem Express HY-10087
      Apoptosis; MedChem Express HY-10087
      Bcl-2 Family MedChem Express HY-10087

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: 1.655
Molar Refractivity: 252.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 12.14
ACD/LogD (pH 5.5): 7.40
ACD/BCF (pH 5.5): 47677.79
ACD/KOC (pH 5.5): 10984.60
ACD/LogD (pH 7.4): 8.31
ACD/BCF (pH 7.4): 384093.44
ACD/KOC (pH 7.4): 88492.23
Polar Surface Area: 170 Å2
Polarizability: 100.0±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 687.8±5.0 cm3

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