ChemSpider 2D Image | TPCA-1 | C12H10FN3O2S

TPCA-1

  • Molecular FormulaC12H10FN3O2S
  • Average mass279.290 Da
  • Monoisotopic mass279.047760 Da
  • ChemSpider ID8079440

More details:

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

[5-(p-fluorophenyl)-2-ureido]thiophene-3-carboxamide
2-((aminocarbonyl)amino)-5-(4-fluorophenyl)-3-thiophenecarboxamide
2-(Carbamoylamino)-5-(4-fluorophenyl)-3-thiophenecarboxamide [ACD/IUPAC Name]
2-(Carbamoylamino)-5-(4-fluorophényl)-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-(Carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide
2-(Carbamoylamino)-5-(4-fluorphenyl)-3-thiophencarboxamid [German] [ACD/IUPAC Name]
3-Thiophenecarboxamide, 2-[(aminocarbonyl)amino]-5-(4-fluorophenyl)- [ACD/Index Name]
507475-17-4 [RN]
9M632G86CC
IKK-2 Inhibitor IV
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 2559
      IkB Kinase Tocris Bioscience 2559
      IKK MedChem Express HY-10074
      Kinases Tocris Bioscience 2559
      NF-KB MedChem Express HY-10074
      NF-KB; MedChem Express HY-10074
      Potent, selective inhibitor of I?B kinase (IKK) ? (IC50 = 17.9 nM) that displays > 22-fold selectivity over IKK? and > 550-fold selectivity over other kinases and enzymes. Inhibits production of pro-i nflammatory cytokines in vitro and in vivo and inhibits NF-?B nuclear localization. Reduces the severity and onset of collagen-induced arthritis; anti-inflammatory. Tocris Bioscience 2559
      Potent, selective inhibitor of I?B kinase (IKK) ? (IC50 = 17.9 nM) that displays > 22-fold selectivity over IKK? and > 550-fold selectivity over other kinases and enzymes. Inhibits production of pro-inflammatory cytokines in vitro and in vivo and inhibits NF-?B nuclear localization. Reduces the severity and onset of collagen-induced arthritis; anti-inflammatory. Tocris Bioscience 2559
      Potent, selective inhibitor of IkappaB kinase (IKK) beta (IC50 = 17.9 nM) that displays > 22-fold selectivity over IKKalpha and > 550-fold selectivity over other kinases and enzymes. Inhibits production of pro-inflammatory cytokines in vitro and in vivo and inhibits NF-kappaB nuclear localization. Reduces the severity and onset of collagen-induced arthritis; anti-inflammatory. Tocris Bioscience 2559
      Potent, selective inhibitor of IKK? Tocris Bioscience 2559
      Potent, selective inhibitor of IKKbeta Tocris Bioscience 2559
      TPCA-1 is potent, selective inhibitor of IKK-2 (IC50 = 17.9 nM) that displays MedChem Express http://www.medchemexpress.com/TPCA-1.html
      TPCA-1 is potent, selective inhibitor of IKK-2 (IC50 = 17.9 nM) that displays > 22-fold selectivity over IKK-1 and > 550-fold selectivity over other kinases and enzymes. MedChem Express HY-10074

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

Density: 1.5±0.1 g/cm3
Boiling Point: 442.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.5±28.7 °C
Index of Refraction: 1.686
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.58
ACD/KOC (pH 5.5): 281.82
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.58
ACD/KOC (pH 7.4): 281.81
Polar Surface Area: 126 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 187.4±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-010  (Modified Grain method)
    Subcooled liquid VP: 1.47E-008 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):  1423
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  986.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.357E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -15.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0147
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1208  (months      )
   Biowin4 (Primary Survey Model) :   3.6637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0663
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2089
 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):  1.96E-006 Pa (1.47E-008 mm Hg)
  Log Koa (Koawin est  ): 17.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53 
       Octanol/air (Koa) model:  2.59E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1684 E-12 cm3/molecule-sec
      Half-Life =     0.812 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  311.4
      Log Koc:  2.493 

 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 = 0.252 (BCF = 1.786)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.428E+014  hours   (1.012E+013 days)
    Half-Life from Model Lake : 2.649E+015  hours   (1.104E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.52e-009       19.5         1000       
   Water     39.7            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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