ChemSpider 2D Image | A 83-01 | C25H19N5S

A 83-01

  • Molecular FormulaC25H19N5S
  • Average mass421.517 Da
  • Monoisotopic mass421.136108 Da
  • ChemSpider ID17346282

More details:

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

1H-Pyrazole-1-carbothioamide, 3-(6-methyl-2-pyridinyl)-N-phenyl-4-(4-quinolinyl)- [ACD/Index Name]
3-(6-Méthyl-2-pyridinyl)-N-phényl-4-(4-quinoléinyl)-1H-pyrazole-1-carbothioamide [French] [ACD/IUPAC Name]
3-(6-Methyl-2-pyridinyl)-N-phenyl-4-(4-quinolinyl)-1H-pyrazole-1-carbothioamide [ACD/IUPAC Name]
3-(6-methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide
3-(6-METHYLPYRIDIN-2-YL)-N-PHENYL-4-(QUINOLIN-4-YL)PYRAZOLE-1-CARBOTHIOAMIDE
3-(6-methylpyridin-2-yl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide
4-(4-Chinolinyl)-3-(6-methyl-2-pyridinyl)-N-phenyl-1H-pyrazol-1-carbothioamid [German] [ACD/IUPAC Name]
909910-43-6 [RN]
A 83-01
A-83-01
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A5480_SIGMA [DBID]
CCRIS 4693 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      TGF-beta/Smad inhibitor TargetMol T3031

    • Bio Activity:

      <p>A 83-01 is a selective TGF-?RI (ALK5), ALK4 and ALK7 inhibitor (IC<sub>50</sub> values are 12, 45 and 7.5 nM at ALK5, ALK4 and ALK7 respectively). It is more potent than <a title="SB431542, Hello Bio" href="/sb-431542.html">SB431542</a></p> <p><u>Reprogramming</u></p> <p>A 83-01 aids reprogramming of fibroblasts into neural stem cells and cardiomyocytes.</p> <p><br /><u>Differentiation</u></p> <p>A 83-01 blocks phosphorylation of SMAD2/3 to inhibit TGF-?-induced epithelial-to-mesenchymal transition</p> <p><br /><u>Maintenance / self-renewal</u></p> <p>A 83-01 helps to maintain homogeneity and long-term in vitro self-renewal of iPSCs</p> <p><br /><u>Organoids</u></p> <p>3D growth matrix component and also promotes long-term organoid growth.</p> Hello Bio HB3218
      <p>A 83-01 is a selective TGF-žìRI (ALK5), ALK4 and ALK7 inhibitor (IC<sub>50</sub> values are 12, 45 and 7.5 nM at ALK5, ALK4 and ALK7 respectively). </p> <p><u>Reprogramming</u></p> <p> A 83-01 aids reprogramming of fibroblasts into neural stem cells and cardiomyocytes.</p> <p><br/><u>Differentiation</u></p> <p>A 83-01 blocks phosphorylation of SMAD2/3 to inhibit TGF-žì-induced epithelial-to-mesenchymal transition</p> <p><br/><u>Maintenance / self-renewal</u></p> <p>A 83-01 helps to maintain homogeneity and long-term in vitro self-renewal of iPSCs</p> Hello Bio HB3218
      A 83-01 is a selective inhibitor of TGF-? type I receptor ALK5 kinase, type I activin/nodal receptor ALK4 and type I nodal receptor ALK7 (IC50 values are 12, 45 and 7.5 nM respectively). MedChem Express HY-10432
      ALK4/5/7 TargetMol T3031
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB3218
      Cell process/Stem cells/Proliferation Hello Bio HB3218
      Enzyme-Linked Receptors Tocris Bioscience 2939
      Immunology/Inflammation TargetMol T3031
      Potent inhibitor of TGF-? type I receptor ALK5 kinase, type I activin/nodal receptor ALK4 and type I nodal receptor ALK7 (IC50 values are 12, 45 and 7.5 nM respectively). Blocks phosphorylation of Sma d2 and inhibits TGF-?-induced epithelial-to-mesenchymal transition. Only weakly inhibits ALK-1, -2, -3, -6 and MAPK activity. More potent than SB 431542 (Cat.No. 1614). Inhibits differentiation of rat induced pluripotent stem cells (riPSCs) and increases clonal expansion efficiency. Helps maintain homogeneity and long-term in vitro self-renewal of human iPSCs. Tocris Bioscience 2939
      Potent inhibitor of TGF-? type I receptor ALK5 kinase, type I activin/nodal receptor ALK4 and type I nodal receptor ALK7 (IC50 values are 12, 45 and 7.5 nM respectively). Blocks phosphorylation of Smad2 and inhibits TGF-?-induced epithelial-to-mesenchymal transition. Only weakly inhibits ALK-1, -2, -3, -6 and MAPK activity. More potent than SB 431542 (Cat.No. 1614). Inhibits differentiation of rat induced pluripotent stem cells (riPSCs) and increases clonal expansion efficiency. Helps maintain homogeneity and long-term in vitro self-renewal of human iPSCs. Tocris Bioscience 2939
      Potent inhibitor of TGF-beta type I receptor ALK5 kinase, type I activin/nodal receptor ALK4 and type I nodal receptor ALK7 (IC50 values are 12, 45 and 7.5 nM respectively). Blocks phosphorylation of Smad2 and inhibits TGF-beta-induced epithelial-to-mesenchymal transition. Only weakly inhibits ALK-1, -2, -3, -6 and MAPK activity. More potent than SB 431542 (Cat.No. 1614). Inhibits differentiation of rat induced pluripotent stem cells (riPSCs) and increases clonal expansion efficiency. Helps maintain homogeneity and long-term in vitro self-renewal of human iPSCs. Tocris Bioscience 2939
      Receptor Serine/Threonine Kinases (RSTKs) Tocris Bioscience 2939
      Receptors & Transporters/Enzyme-linked (Catalytic)/RSTKs/BMP/Activin Hello Bio HB3218
      Receptors & Transporters/Enzyme-linked (Catalytic)/RSTKs/TGF-&beta; Hello Bio HB3218
      Selective inhibitor of TGF-?RI, ALK4 and ALK7 Tocris Bioscience 2939
      Selective inhibitor of TGF-betaRI, ALK4 and ALK7 Tocris Bioscience 2939
      Selective TGF-žìRI (ALK5), ALK4 and ALK7 inhibitor. Maintains human induced pluripotent stem cell (hiPSC) self renewal. Hello Bio HB3218
      TGF-?Receptor MedChem Express HY-10432
      TGF-beta Receptors Tocris Bioscience 2939
      TGF-beta/Smad MedChem Express HY-10432
      TGF-beta/Smad ; MedChem Express HY-10432

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.6±32.9 °C
Index of Refraction: 1.707
Molar Refractivity: 128.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1635.99
ACD/KOC (pH 5.5): 6943.32
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1584.09
ACD/KOC (pH 7.4): 6723.04
Polar Surface Area: 88 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 329.6±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-014  (Modified Grain method)
    Subcooled liquid VP: 1.27E-011 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):  0.7948
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.647E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -15.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7852
   Biowin2 (Non-Linear Model)     :   0.6112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9464  (months      )
   Biowin4 (Primary Survey Model) :   3.3626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2840
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6758
 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):  1.69E-009 Pa (1.27E-011 mm Hg)
  Log Koa (Koawin est  ): 19.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+003 
       Octanol/air (Koa) model:  2.11E+007 
   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 = 109.3029 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 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    :  7.18E+005
      Log Koc:  5.856 

 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 = 2.412 (BCF = 258.4)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.853E+014  hours   (1.605E+013 days)
    Half-Life from Model Lake : 4.203E+015  hours   (1.751E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       1.95e-006       2.35         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

Click to predict properties on the Chemicalize site


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