ChemSpider 2D Image | PD184352 | C17H14ClF2IN2O2

PD184352

  • Molecular FormulaC17H14ClF2IN2O2
  • Average mass478.659 Da
  • Monoisotopic mass477.975647 Da
  • ChemSpider ID5293651

More details:

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

2-(2-chloro-4-iodophenylamino)-N-cyclopropylmethoxy-3,4-difluorobenzamide
2-[(2-Chlor-4-iodphenyl)amino]-N-(cyclopropylmethoxy)-3,4-difluorbenzamid [German] [ACD/IUPAC Name]
2-[(2-Chloro-4-iodophenyl)amino]-N-(cyclopropylmethoxy)-3,4-difluorobenzamide [ACD/IUPAC Name]
2-[(2-Chloro-4-iodophényl)amino]-N-(cyclopropylméthoxy)-3,4-difluorobenzamide [French] [ACD/IUPAC Name]
212631-79-3 [RN]
Benzamide, 2-[(2-chloro-4-iodophenyl)amino]-N-(cyclopropylmethoxy)-3,4-difluoro- [ACD/Index Name]
MFCD02683961 [MDL number]
PD184352
[212631-79-3] [RN]
2-((2-Chloro-4-iodophenyl)amino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
More...

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

CI-1040 [DBID]
R3K9Y00J04 [DBID]
CCRIS 4693 [DBID]
PD-184352 [DBID]
UNII:R3K9Y00J04 [DBID]
UNII-R3K9Y00J04 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 4237

    • Target Organs:

      MEK inhibitor TargetMol T2443

    • Bio Activity:

      CI-1040 (PD 184352) is an ATP non-competitive MEK1/2 inhibitor with IC50 of 17 nM, 100-fold more selective for MEK1/2 than MEK5.; IC50 value: 17 nM ; Target: MEK1/2; CI-1040 suppresses FGF-mediated angiogenesis in vivo and decreases VEGF expression. MedChem Express HY-50295
      CI-1040 (PD 184352) is an ATP non-competitive MEK1/2 inhibitor with IC50 of 17 nM, 100-fold more selective for MEK1/2 than MEK5.;IC50 value: 17 nM ;Target: MEK1/2CI-1040 suppresses FGF-mediated angiogenesis in vivo and decreases VEGF expression. Enhances the therapeutic efficacy of taxol in vivo. Orally active. MedChem Express HY-50295
      Enzymes Tocris Bioscience 4237
      Kinases Tocris Bioscience 4237
      MAPK MedChem Express HY-50295
      MAPK ; MedChem Express HY-50295
      MAPK Signaling TargetMol T2443
      MEK Tocris Bioscience 4237
      MEK MedChem Express HY-50295
      MEK1/2 TargetMol T2443
      Selective MEK inhibitor Tocris Bioscience 4237
      Selective MEK inhibitor (Ki = 300 nM in vitro). Suppresses FGF-mediated angiogenesis in vivo and decreases VEGF expression. Enhances the therapeutic efficacy of taxol (Cat. No. 1097) in vivo. Orally a ctive. Tocris Bioscience 4237
      Selective MEK inhibitor (Ki = 300 nM in vitro). Suppresses FGF-mediated angiogenesis in vivo and decreases VEGF expression. Enhances the therapeutic efficacy of taxol (Cat. No. 1097) in vivo. Orally active. Tocris Bioscience 4237

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.01
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15473.62
ACD/KOC (pH 5.5): 34713.41
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15473.62
ACD/KOC (pH 7.4): 34713.41
Polar Surface Area: 50 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 273.9±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-011  (Modified Grain method)
    Subcooled liquid VP: 7.19E-009 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):  0.0009341
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.655E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  -11.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.2751
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9410  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7833  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0703
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4957
 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):  9.59E-007 Pa (7.19E-009 mm Hg)
  Log Koa (Koawin est  ): 18.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13 
       Octanol/air (Koa) model:  1.01E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.4559 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.004E+005
      Log Koc:  5.002 

 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 = 4.741 (BCF = 5.509e+004)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.918E+010  hours   (7.99E+008 days)
    Half-Life from Model Lake : 2.092E+011  hours   (8.716E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       1.13e-005       3.36         1000       
   Water     0.651           4.32e+003    1000       
   Soil      53.4            8.64e+003    1000       
   Sediment  45.9            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

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