Quisinostat C21H26N6O2 structure

C21H26N6O2 structure
Molecular Formula C21H26N6O2
Average mass 394.470 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 110.8±0.5 cm3
Polarizability 43.9±0.5 10-24cm3
Surface Tension 56.7±7.0 dyne/cm
Molar Volume 290.5±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 095138
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-15433
      Cell Cycle/DNA Damage; MedChem Express HY-15433
      HDAC MedChem Express HY-15433
      Quisinostat is an orally available, potent, hydroxamate, pan-HDACi with broad activity in solid and hematologic tumor models. MedChem Express http://www.medchemexpress.com/bml-190.html, HY-15433
      Quisinostat is an orally available, potent, hydroxamate, pan-HDACi with broad activity in solid and hematologic tumor models. Quisinostat inhibits HDAC1 (IC50 = 0.11 nM), HDAC2 (IC50 = 0.33 nM), HDAC4 (IC50 = 0.64 nM), HDAC10 (IC50 = 0.46 nM), HDAC11 (IC50 = 0.37 nM).;IC50 value: 0.11 nM (HDAC1), 0.33 nM (HDAC2), 0.64 nM (HDAC4), 0.46 nM (HDAC10), 0.37 nM (HDAC11) [1] ;Target: HDAC;In vitro: Quisinostat is a novel hydroxamate-based HDACi which exerts broad-spectrum antiproliferative activity against a wide panel of cancer cell lines including lung, colon, breast, prostate, and ovarian cell lines at nanomolar concentrations. [1] Quisinostat is a second generation pyrimidyl-hydroxamic acid histone deacetylase (HDAC) inhibitor with high cellular potency towards class I and II HDACs.[2];In vivo: Quisinostat inhibits both class I and II HDACs and has shown sustained H3 acetylation and potent antitumor activity in preclinical models of human cancers. In addition, Quisinostat exhibits p MedChem Express HY-15433

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: 1.688
Molar Refractivity: 110.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 290.5±7.0 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) = 2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 636.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): 276.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.78E-017 (Modified Grain method)
 Subcooled liquid VP: 1.05E-014 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): 33.94
 log Kow used: 2.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4285.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.19E-020 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.722E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.33 (KowWin est)
 Log Kaw used: -18.313 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 20.643
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5083
 Biowin2 (Non-Linear Model) : 0.0240
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0971 (months )
 Biowin4 (Primary Survey Model) : 3.0339 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3700
 Biowin6 (MITI Non-Linear Model): 0.0003
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.2310
 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): 1.4E-012 Pa (1.05E-014 mm Hg)
 Log Koa (Koawin est ): 20.643
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.14E+006 
 Octanol/air (Koa) model: 1.08E+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 = 315.9693 E-12 cm3/molecule-sec
 Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 24.373 Min
 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 : 5.123E+004
 Log Koc: 4.710 

 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 = 1.094 (BCF = 12.41)
 log Kow used: 2.33 (estimated)

 Volatilization from Water:
 Henry LC: 1.19E-020 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.772E+016 hours (4.072E+015 days)
 Half-Life from Model Lake : 1.066E+018 hours (4.442E+016 days)

 Removal In Wastewater Treatment:
 Total removal: 2.69 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.60 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 1.21e-005 0.812 1000 
 Water 17 1.44e+003 1000 
 Soil 82.9 2.88e+003 1000 
 Sediment 0.108 1.3e+004 0 
 Persistence Time: 2.22e+003 hr




 

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