Abexinostat C21H23N3O5 structure

C21H23N3O5 structure
Molecular Formula C21H23N3O5
Average mass 397.424 Da
Density 1.3±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 109.3±0.3 cm3
Polarizability 43.3±0.5 10-24cm3
Surface Tension 54.8±3.0 dyne/cm
Molar Volume 309.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      HDAC inhibitor TargetMol T0431
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-10990
      Cell Cycle/DNA Damage; MedChem Express HY-10990
      Chromatin/Epigenetic TargetMol T0431
      HDAC MedChem Express HY-10990
      HDAC1HDAC3/HDAC6/HDAC2/HDAC10/HDAC8 TargetMol T0431
      PCI-24781 (Abexinostat; CRA 24781) is a novel pan-HDAC inhibitor mostly targeting HDAC1 with Ki of 7 nM, modest potent to HDACs 2, 3, 6, and 10 and greater than 40-fold selectivity against HDAC8.; IC50 value: 7 nM (Ki, HDAC1); 8.2 nM (Ki, HDAC3) [1]; Target: HDACs; in vitro: PCI-24781 exhibits potent antitumor activity against a variety of tumor cell lines with GI50 ranging from 0.15 ?M to 3.09 ?M. MedChem Express HY-10990

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 109.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 2.55
ACD/KOC (pH 7.4): 44.76
Polar Surface Area: 104 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 309.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 670.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 292.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.03E-019 (Modified Grain method)
 Subcooled liquid VP: 8.45E-016 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 134.3
 log Kow used: 1.61 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1677.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.94E-021 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.516E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.61 (KowWin est)
 Log Kaw used: -19.101 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 20.711
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6951
 Biowin2 (Non-Linear Model) : 0.5204
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9538 (months )
 Biowin4 (Primary Survey Model) : 3.2689 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1235
 Biowin6 (MITI Non-Linear Model): 0.0029
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5066
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.13E-013 Pa (8.45E-016 mm Hg)
 Log Koa (Koawin est ): 20.711
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.66E+007 
 Octanol/air (Koa) model: 1.26E+008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 168.4583 E-12 cm3/molecule-sec
 Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.762 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.33E+004
 Log Koc: 4.522 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.539 (BCF = 3.458)
 log Kow used: 1.61 (estimated)

 Volatilization from Water:
 Henry LC: 1.94E-021 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.016E+017 hours (2.507E+016 days)
 Half-Life from Model Lake : 6.563E+018 hours (2.735E+017 days)

 Removal In Wastewater Treatment:
 Total removal: 2.01 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.92 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.84e-005 1.52 1000 
 Water 32.1 1.44e+003 1000 
 Soil 67.8 2.88e+003 1000 
 Sediment 0.0884 1.3e+004 0 
 Persistence Time: 1.56e+003 hr




 

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