ChemSpider 2D Image | SB-431542 | C22H16N4O3

SB-431542

  • Molecular FormulaC22H16N4O3
  • Average mass384.387 Da
  • Monoisotopic mass384.122253 Da
  • ChemSpider ID3716512

More details:






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

301836-41-9 [RN]
4-[4-(1,3-Benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]benzamid [German] [ACD/IUPAC Name]
4-[4-(1,3-Benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]benzamide [ACD/IUPAC Name]
4-[4-(1,3-Benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]benzamide [French] [ACD/IUPAC Name]
4-[4-(1,3-Benzodioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide
Benzamide, 4-[4-(1,3-benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]- [ACD/Index Name]
E1557V1V0N
SB 431542
SB-431542 [Wiki]
[301836-41-9]
More...

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

Bio2_000372 [DBID]
Bio2_000852 [DBID]
KBio2_000404 [DBID]
KBio2_002972 [DBID]
KBio2_005540 [DBID]
KBio3_000767 [DBID]
KBio3_000768 [DBID]
KBioGR_000404 [DBID]
KBioSS_000404 [DBID]
NCGC00025230-01 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1661
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1661
      IRRITANT Matrix Scientific 094366
      no pictogram Axon Medchem 1661
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1661
      Sold for research purposes under agreement from GlaxoSmithKline Tocris Bioscience 1614
      Warning Axon Medchem 1661
    • Target Organs:

      TGF-beta/Smad inhibitor TargetMol T1726
    • Chemical Class:

      A member of the class of benzamides that is 4-(imidazol-2-yl)benzamide carrying additional 1,3-benzodioxol-5-yl and pyridin-2-yl substituents at positions 4 and 5 respectively on the imidazole ring. ChEBI CHEBI:91108
    • Bio Activity:

      ALK4/7/5 TargetMol T1726
      Enzyme-Linked Receptors Tocris Bioscience 1614
      Immunology/Inflammation TargetMol T1726
      Potent and selective inhibitor of the transforming growth factor-? (TGF-?) type I receptor activin receptor-like kinase ALK5 (IC50 = 94 nM), and its relatives ALK4 and ALK7. Suppresses TGF-?-induced p roliferation of human osteosarcoma cells. Stimulates proliferation, differentiation and sheet formation of ESC-derived endothelial cells. Inhibits TGF-?-induced EMT, migration, invasion and VEGF secre tion in several human cancer cell lines. Tocris Bioscience 1614
      Potent and selective inhibitor of the transforming growth factor-? (TGF-?) type I receptor activin receptor-like kinase ALK5 (IC50 = 94 nM), and its relatives ALK4 and ALK7. Suppresses TGF-?-induced proliferation of human osteosarcoma cells. Stimulates proliferation, differentiation and sheet formation of ESC-derived endothelial cells. Inhibits TGF-?-induced EMT, migration, invasion and VEGF secretion in several human cancer cell lines. Tocris Bioscience 1614
      Potent and selective inhibitor of the transforming growth factor-beta (TGF-beta) type I receptor activin receptor-like kinase ALK5 (IC50 = 94 nM), and its relatives ALK4 and ALK7. Suppresses TGF-beta-induced proliferation of human osteosarcoma cells. Stimulates proliferation, differentiation and sheet formation of ESC-derived endothelial cells. Inhibits TGF-beta-induced EMT, migration, invasion and VEGF secretion in several human cancer cell lines. Tocris Bioscience 1614
      Potent, selective inhibitor of TGF-?RI, ALK4 and ALK7 Tocris Bioscience 1614
      Potent, selective inhibitor of TGF-betaRI, ALK4 and ALK7 Tocris Bioscience 1614
      Receptor Serine/Threonine Kinases (RSTKs) Tocris Bioscience 1614
      SB431542 is a potent and selective inhibitor of ALK5 with IC50 of 94 nM, 100-fold more selective for ALK5 than p38 MAPK and other kinases.; IC50 value: 94 nM [1]; Target: TGF-?Receptor; in vitro: SB 431542 inhibits the activin type I receptor ALK4 and the nodal type I receptor ALK7, which are responsible for the phosphorylation of Smad2. MedChem Express HY-10431
      TGF-?Receptor MedChem Express HY-10431
      TGF-beta Receptors Tocris Bioscience 1614
      TGF-beta/Smad MedChem Express HY-10431
      TGF-beta/Smad; MedChem Express HY-10431

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

Density: 1.4±0.1 g/cm3
Boiling Point: 662.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.4±31.5 °C
Index of Refraction: 1.680
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.89
ACD/KOC (pH 5.5): 999.60
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.80
ACD/KOC (pH 7.4): 1016.97
Polar Surface Area: 103 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 68.4±3.0 dyne/cm
Molar Volume: 279.9±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-017  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  11.14
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -19.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8839
   Biowin2 (Non-Linear Model)     :   0.9569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9651  (months      )
   Biowin4 (Primary Survey Model) :   3.6341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1623
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0956
 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):  6.17E-012 Pa (4.63E-014 mm Hg)
  Log Koa (Koawin est  ): 22.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+005 
       Octanol/air (Koa) model:  5.28E+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 =  76.2332 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.684 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    :  5.193E+004
      Log Koc:  4.715 

 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 = 1.586 (BCF = 38.57)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.083E+018  hours   (4.512E+016 days)
    Half-Life from Model Lake : 1.181E+019  hours   (4.922E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       2.61e-007       3.37         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

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