ChemSpider 2D Image | WDR5-0103 | C21H25N3O4

WDR5-0103

  • Molecular FormulaC21H25N3O4
  • Average mass383.441 Da
  • Monoisotopic mass383.184509 Da
  • ChemSpider ID4959297

More details:

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

3-[(3-Méthoxybenzoyl)amino]-4-(4-méthyl-1-pipérazinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
890190-22-4 [RN]
Benzoic acid, 3-[(3-methoxybenzoyl)amino]-4-(4-methyl-1-piperazinyl)-, methyl ester [ACD/Index Name]
methyl 3-(3-methoxybenzamido)-4-(4-methylpiperazin-1-yl)benzoate
Methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methyl-1-piperazinyl)benzoate [ACD/IUPAC Name]
Methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
Methyl-3-[(3-methoxybenzoyl)amino]-4-(4-methyl-1-piperazinyl)benzoat [German] [ACD/IUPAC Name]
WDR5-0103
0BW
3-[(3-Methoxybenzoyl)aMino]-4-(4-Methyl-1-piperazinyl)benzoic Acid Methyl Ester
More...

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

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-19347
      Cell Cycle/DNA Damage; MedChem Express HY-19347
      Enzymes Tocris Bioscience 5323
      HMTase MedChem Express HY-19347
      Lysine Methyltransferases Tocris Bioscience 5323
      Transferases Tocris Bioscience 5323
      WD repeat-containing protein 5 (WDR5) antagonist (Kd = 450 nM). Disrupts WDR5 interaction with MLL and inhibits MLL core complex methyltransferase activity in vitro. Has no effect on a panel of seven other methyltransferases, including SETD7. Tocris Bioscience 5323
      WD repeat-containing protein 5 (WDR5) antagonist (Kd = 450 nM). Disrupts WDR5 interaction with MLL and inhibits MLL core complex methyltransferase activity in vitro. Has no effect on a panel of seven other methyltransferases, including SETD7. Tocris Bioscience 5323
      WDR5 antagonist Tocris Bioscience 5323
      WDR5-0103 is a potent and selective WD repeat-containing protein 5 (WDR5) antagonist with Kd of 450 nM.; IC50 value: 450 nM (Kd); Target: WDR5; in vitro: WDR5-0103 inhibits MLL catalytic activity with an IC50 value of 39?10 ?M. MedChem Express HY-19347

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

Density: 1.2±0.1 g/cm3
Boiling Point: 495.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.3±28.7 °C
Index of Refraction: 1.603
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.12
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 35.40
ACD/KOC (pH 7.4): 371.00
Polar Surface Area: 71 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 313.5±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.94E-009 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):  9.189
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.985E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -16.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6707
   Biowin2 (Non-Linear Model)     :   0.8944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8701  (months      )
   Biowin4 (Primary Survey Model) :   3.2300  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2050
   Biowin6 (MITI Non-Linear Model):   0.0236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9184
 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):  2.59E-007 Pa (1.94E-009 mm Hg)
  Log Koa (Koawin est  ): 19.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.6 
       Octanol/air (Koa) model:  3.28E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.7430 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1810
      Log Koc:  3.258 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.929E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.460  years  
  Kb Half-Life at pH 7:      24.598  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.667 (BCF = 46.42)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.332E+014  hours   (2.222E+013 days)
    Half-Life from Model Lake : 5.817E+015  hours   (2.424E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       7.72e-009       1.77         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

Click to predict properties on the Chemicalize site


Advertisement