ChemSpider 2D Image | D4476 | C23H18N4O3

D4476

  • Molecular FormulaC23H18N4O3
  • Average mass398.414 Da
  • Monoisotopic mass398.137878 Da
  • ChemSpider ID4925385

More details:

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

301836-43-1 [RN]
4-(4-(2,3-Dihydrobenzo[1,4]dioxin-6-yl)-5-pyridin-2-yl-1H-imidazol-2-yl)benzamide
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]benzamid [German] [ACD/IUPAC Name]
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]benzamide [ACD/IUPAC Name]
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]benzamide [French] [ACD/IUPAC Name]
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide
Benzamide, 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]- [ACD/Index Name]
casein kinase I inhibitor
D 4476
D4476
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of GlaxoSmithKline Tocris Bioscience 2902

    • Target Organs:

      Casein Kinase inhibitor TargetMol T2449

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB2167
      Casein Kinase 1 Tocris Bioscience 2902
      CK1 MedChem Express HY-10324
      CK1from Schizosaccharomyces pombe;CK1??;ALK5 TargetMol T2449
      D4476 is a cell-permeant inhibitor of CK1? (IC90 <10 uM), suppresses the site-specific phosphorylation and nuclear exclusion of FOXO1, D4476 is originally identified as an inhibitor of activin receptor-like kinase ALK5.; IC50 value: 10 uM (IC90 for CK1?) [1]; Target: CK1 ; in vitro: At a concentration of 10 ?M, D4476 inhibited CK1? by more than 90%, but had almost no effect on the other protein kinases tested, apart from SAPK2a/p38 and ALK5.CK1? assayed at 0.1 mM ATP using a phosphorylated peptide TFRPRTSpSNASTIS (where pS is phosphoserine) corresponding to residues 312?325 of FOXO1a was inhibited with an IC50 value of 0.3 ?M. MedChem Express HY-10324
      Enzymes Tocris Bioscience 2902
      Enzymes/Kinase/Casein kinase Hello Bio HB2167
      Kinases Tocris Bioscience 2902
      Metabolism TargetMol T2449
      Receptors & Transporters/Enzyme-linked (Catalytic)/RSTKs/TGF-&beta; Hello Bio HB2167
      Selective CK1 inhibitor. Also inhibits TGF-?RI Tocris Bioscience 2902
      Selective CK1 inhibitor. Also inhibits TGF-betaRI Tocris Bioscience 2902
      Selective inhibitor of casein kinase 1 (CK1) and TGF-? type-I receptor (ALK5) that displays > 20-fold selectivity over SAPK2/p38 and a much greater selectivity over all other protein kinases tested. S uppresses site-specific phosphorylation and nuclear exclusion of FOXO1a. Tocris Bioscience 2902
      Selective inhibitor of casein kinase 1 (CK1) and TGF-? type-I receptor (ALK5) that displays > 20-fold selectivity over SAPK2/p38 and a much greater selectivity over all other protein kinases tested. Suppresses site-specific phosphorylation and nuclear exclusion of FOXO1a. Tocris Bioscience 2902
      Selective inhibitor of casein kinase 1 (CK1) and TGF-beta type-I receptor (ALK5) that displays > 20-fold selectivity over SAPK2/p38 and a much greater selectivity over all other protein kinases tested. Suppresses site-specific phosphorylation and nuclear exclusion of FOXO1a. Tocris Bioscience 2902
      TGF-&beta;RI and CK1 inhibitor Hello Bio HB2167
      Wnt/Hedgehog/Notch MedChem Express HY-10324
      Wnt/Hedgehog/Notch; MedChem Express HY-10324

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

Density: 1.3±0.1 g/cm3
Boiling Point: 675.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 362.0±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.15
ACD/KOC (pH 5.5): 641.53
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.20
ACD/KOC (pH 7.4): 652.94
Polar Surface Area: 103 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 297.7±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-018  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  9.351
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.337E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -19.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8773
   Biowin2 (Non-Linear Model)     :   0.9479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9341  (months      )
   Biowin4 (Primary Survey Model) :   3.6138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1403
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0245
 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):  2.81E-012 Pa (2.11E-014 mm Hg)
  Log Koa (Koawin est  ): 22.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+006 
       Octanol/air (Koa) model:  3.88E+009 
   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 =  88.0610 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.458 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    :  9.579E+004
      Log Koc:  4.981 

 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 = 1.577 (BCF = 37.72)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.288E+017  hours   (3.453E+016 days)
    Half-Life from Model Lake : 9.042E+018  hours   (3.767E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       7.96e-007       2.92         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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