ChemSpider 2D Image | Avagacestat | C20H17ClF4N4O4S

Avagacestat

  • Molecular FormulaC20H17ClF4N4O4S
  • Average mass520.885 Da
  • Monoisotopic mass520.059509 Da
  • ChemSpider ID24670668
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-[N-[(4-Chlorophenyl)sulfonyl]-N-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoropentanamide
(R)-2-(4-chloro-N-(2-fluoro-4-(1,2,4-oxadiazol-3-yl)benzyl)phenylsulfonamido)-5,5,5-trifluoropentanamide
1146699-66-2 [RN]
9351
avagacestat [Spanish] [INN]
avagacestat [French] [INN]
Avagacestat [INN] [USAN]
avagacestatum [Latin] [INN]
MFCD13195458 [MDL number]
N2-[(4-Chlorophenyl)sulfonyl]-5,5,5-trifluoro-N2-[2-fluoro-4-(1,2,4-oxadiazol-3-yl)benzyl]norvalinamide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BMS-708163 [DBID]
BMS-708163-01 [DBID]
BMS 708163 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Crystal Novochemy [NC-20290]
      White Crystalline Powder Novochemy [NC-20290]
    • Safety:

      20/21/36/37/39 Novochemy [NC-20290]
      36/37/38 Novochemy [NC-20290]
      GHS07; GHS09 Novochemy [NC-20290]
      H304; H403 Novochemy [NC-20290]
      IRRITANT Matrix Scientific 099832
      P332+P313; P305+P351+P338 Novochemy [NC-20290]
      R22 Novochemy [NC-20290]
      Warning Novochemy [NC-20290]
    • Bio Activity:

      ?-secretase MedChem Express HY-50845
      Avagacestat (BMS-708163) is a potent, selective, orally bioavailable ?-secretase inhibitor of A?40 and A?42 with IC50 of 0.3 nM and 0.27 nM, demonstrating a 193-fold selectivity against Notch. MedChem Express HY-50845
      Neuronal Signaling MedChem Express HY-50845
      Neuronal Signaling; MedChem Express HY-50845

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

Density: 1.5±0.1 g/cm3
Boiling Point: 652.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.3±34.3 °C
Index of Refraction: 1.564
Molar Refractivity: 113.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 233.49
ACD/KOC (pH 5.5): 1725.09
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 233.49
ACD/KOC (pH 7.4): 1725.10
Polar Surface Area: 128 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 350.0±3.0 cm3

Click to predict properties on the Chemicalize site






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