ChemSpider 2D Image | Birinapant | C42H56F2N8O6

Birinapant

  • Molecular FormulaC42H56F2N8O6
  • Average mass806.941 Da
  • Monoisotopic mass806.429077 Da
  • ChemSpider ID27444380

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

Birinapant [INN] [USAN]
(2S,2'S)-N,N'-[(6,6'-Difluor-1H,1'H-2,2'-biindol-3,3'-diyl)bis{methylen[(2R,4S)-4-hydroxy-2,1-pyrrolidindiyl][(2S)-1-oxo-1,2-butandiyl]}]bis[2-(methylamino)propanamid] [German] [ACD/IUPAC Name]
(2S,2'S)-N,N'-[(6,6'-Difluoro-1H,1'H-2,2'-biindole-3,3'-diyl)bis{methylene[(2R,4S)-4-hydroxy-2,1-pyrrolidinediyl][(2S)-1-oxo-1,2-butanediyl]}]bis[2-(methylamino)propanamide] [ACD/IUPAC Name]
(2S,2'S)-N,N'-[(6,6'-Difluoro-1H,1'H-2,2'-biindole-3,3'-diyl)bis{méthylène[(2R,4S)-4-hydroxy-2,1-pyrrolidinediyl][(2S)-1-oxo-1,2-butanediyl]}]bis[2-(méthylamino)propanamide] [French] [ACD/IUPAC Name]
(2S,2'S)-N,N'-[(6,6'-difluoro-1H,1'H-2,2'-biindolyl-3,3'-diyl)bis{methylene[(2R,4S)-4- hydroxypyrrolidine-2,1-diyl][(1S)-1-ethyl-2-oxoethylene]}]bis[2- (methylamino)propanamide]
1260251-31-7 [RN]
6O4Z07B57R
Birinapant [Spanish] [INN]
Birinapant [French] [INN]
Birinapantum [Latin] [INN]
More...

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

9587 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Apoptosis MedChem Express HY-16591
      Apoptosis; MedChem Express HY-16591
      Birinapant, a bivalent Smac mimetic, is a potent antagonist for XIAP and cIAP1(Kd value are 45 nM and <1 nM respectively). MedChem Express
      Birinapant, a bivalent Smac mimetic, is a potent antagonist for XIAP and cIAP1(Kd value are 45 nM and <1 nM respectively).; IC50 Value: 45 nM (Kd, XIAP); <1 nM (Kd cIAP1) [1]; Target: XIAP; cIAP1; in vitro: Birinapant has high binding affinity (nM range) for cIAP1/2 and XIAP. MedChem Express HY-16591
      IAP MedChem Express HY-16591

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 1090.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.7±3.0 kJ/mol
Flash Point: 613.3±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 216.7±0.3 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 2.98
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.73
Polar Surface Area: 195 Å2
Polarizability: 85.9±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 610.9±3.0 cm3

Click to predict properties on the Chemicalize site


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