ChemSpider 2D Image | FR180204 | C18H13N7

FR180204

  • Molecular FormulaC18H13N7
  • Average mass327.343 Da
  • Monoisotopic mass327.123230 Da
  • ChemSpider ID9668404

More details:

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

2H-Pyrazolo[3,4-c]pyridazin-3-amine, 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)- [ACD/Index Name]
5-(2-Phenyl-pyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-ylamine
5-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridazin-3-amin [German] [ACD/IUPAC Name]
5-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridazin-3-amine [ACD/IUPAC Name]
5-(2-Phénylpyrazolo[1,5-a]pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridazin-3-amine [French] [ACD/IUPAC Name]
5-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}-1H-pyrazolo[3,4-c]pyridazin-3-amine
865362-74-9 [RN]
ERK inhibitor II
FR 180204
FR180204
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    • Target Organs:

      ERK inhibitor TargetMol T1956

    • Bio Activity:

      Enzymes Tocris Bioscience 3706
      ERK MedChem Express HY-12275
      ERK1/2 TargetMol T1956
      FR180204 is a potent and selective ATP-competitive inhibitor of ERK1 and ERK2 with Ki value of 0.31 uM and 0.14 uM respectively; has IC50 values of 0.51 and 0.33 ?M in enzymatic assays against ERK1 and ERK2, respectively.; IC50 value: 0.31 uM/0.14 uM(Ki for ERK1/ERK2); 0.51uM/0.33 ?M(ERK1/ERK2) [1] [2]; Target: ERK1/2 inhibitor; in vitro: FR180204 inhibited the kinase activity of ERK1 and ERK2, with K(i) values 0.31 and 0.14microM, respectively. MedChem Express HY-12275
      Kinases Tocris Bioscience 3706
      MAPK MedChem Express HY-12275
      MAPK Family Tocris Bioscience 3706
      MAPK Signaling TargetMol T1956
      MAPK; MedChem Express HY-12275
      Selective ERK inhibitor Tocris Bioscience 3706
      Selective ERK inhibitor (IC50 values are 0.14 and 0.31 ?M for ERK2 and ERK1 respectively). Displays 30-fold selectivity for ERK over p38? (IC50 = 10 ?M); displays no activity against human recombinant MEK1, MKK4, IKK?, PKC?, Src, Syc and PDGF? at concentrations less than 30 ?M. Also inhibits TGF?-induced AP-1 activation in Mv1Lu cells (IC50 = 3.1 ?M). Tocris Bioscience 3706
      Selective ERK inhibitor (IC50 values are 0.14 and 0.31 ?M for ERK2 and ERK1 respectively). Displays 30-fold selectivity for ERK over p38? (IC50 = 10 ?M); displays no activity against human recombinant MEK1, MKK4, IKK?, PKC?, Src, Syc and PDGF? at concentrations less than 30 ?M. Also inhibits TGF?-induced AP-1 activation in Mv1Lu cells (IC50 = 3.1 ?M). Tocris Bioscience 3706
      Selective ERK inhibitor (IC50 values are 0.14 and 0.31 muM for ERK2 and ERK1 respectively). Displays 30-fold selectivity for ERK over p38alpha (IC50 = 10 muM); displays no activity against human recombinant MEK1, MKK4, IKKalpha, PKCalpha, Src, Syc and PDGFalpha at concentrations less than 30 muM. Also inhibits TGFbeta-induced AP-1 activation in Mv1Lu cells (IC50 = 3.1 muM). Tocris Bioscience 3706

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.846
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 2.70
ACD/KOC (pH 5.5): 58.18
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.28
ACD/KOC (pH 7.4): 113.67
Polar Surface Area: 98 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 72.6±7.0 dyne/cm
Molar Volume: 210.9±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-015  (Modified Grain method)
    Subcooled liquid VP: 5.29E-012 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):  30.57
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  734.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -19.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4860
   Biowin2 (Non-Linear Model)     :   0.1484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3372
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1779
 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):  7.05E-010 Pa (5.29E-012 mm Hg)
  Log Koa (Koawin est  ): 20.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E+003 
       Octanol/air (Koa) model:  1.32E+008 
   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 = 203.3873 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 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    :  1.878E+004
      Log Koc:  4.274 

 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 = 0.502 (BCF = 3.174)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.42E+017  hours   (2.675E+016 days)
    Half-Life from Model Lake : 7.004E+018  hours   (2.918E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       6.22e-009       1.26         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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