ChemSpider 2D Image | Quisinostat | C21H26N6O2

Quisinostat

  • Molecular FormulaC21H26N6O2
  • Average mass394.470 Da
  • Monoisotopic mass394.211731 Da
  • ChemSpider ID9713236

More details:






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

5-Pyrimidinecarboxamide, N-hydroxy-2-[4-[[[(1-methyl-1H-indol-3-yl)methyl]amino]methyl]-1-piperidinyl]- [ACD/Index Name]
875320-29-9 [RN]
9452
JNJ26481585
N-Hydroxy-2-[4-({[(1-methyl-1H-indol-3-yl)methyl]amino}methyl)-1-piperidinyl]-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
N-Hydroxy-2-[4-({[(1-methyl-1H-indol-3-yl)methyl]amino}methyl)-1-piperidinyl]-5-pyrimidinecarboxamide [ACD/IUPAC Name]
N-Hydroxy-2-[4-({[(1-méthyl-1H-indol-3-yl)méthyl]amino}méthyl)-1-pipéridinyl]-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
Quisinostat [Spanish] [INN]
Quisinostat [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9BJ85K1J8S [DBID]
JNJ-26481585 [DBID]
UNII:9BJ85K1J8S [DBID]
UNII-9BJ85K1J8S [DBID]
  • 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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