ChemSpider 2D Image | PD-0325901 | C16H14F3IN2O4

PD-0325901

  • Molecular FormulaC16H14F3IN2O4
  • Average mass482.193 Da
  • Monoisotopic mass481.995026 Da
  • ChemSpider ID8002271
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

391210-10-9 [RN]
Benzamide, N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]- [ACD/Index Name]
MFCD08435926 [MDL number]
N-[(2R)-2,3-dihydroxyproposy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-benzamide
N-[(2R)-2,3-Dihydroxypropoxy]-3,4-difluor-2-[(2-fluor-4-iodphenyl)amino]benzamid [German] [ACD/IUPAC Name]
N-[(2R)-2,3-Dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide [ACD/IUPAC Name]
N-[(2R)-2,3-Dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-benzamide
N-[(2R)-2,3-Dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophényl)amino]benzamide [French] [ACD/IUPAC Name]
PD-0325901
(R)-(-)-N-(2,3-dihydroxy-propoxy)-3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

86K0J5AK6M [DBID]
PD 0325901 [DBID]
CCRIS 4693 [DBID]
UNII:86K0J5AK6M [DBID]
UNII-86K0J5AK6M [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1408
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1408
      IRRITANT Matrix Scientific 057665
      no pictogram Axon Medchem 1408
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1408
      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 4192
      Warning Axon Medchem 1408
    • Chemical Class:

      A hydroxamic acid ester that is benzhydroxamic acid (<element>N</element>-hydroxybenzamide) in which the hydroxamic acid group has been converted to the corresponding 2,3-dihydroxypropyl ester and in which the benzene ring has been substituted at position 2 by a (2-fluoro-4-iodophenyl)amino group and at positions 3 and 4 by fluorines (the <stereo>R</stereo> enantiomer). ChEBI CHEBI:88249
    • Bio Activity:

      Enzymes Tocris Bioscience 4192
      Kinases Tocris Bioscience 4192
      MAPK MedChem Express HY-10254
      MAPK ; MedChem Express HY-10254
      MEK Tocris Bioscience 4192
      MEK MedChem Express HY-10254
      PD0325901 (PD325901) is selective and non ATP-competitive MEK inhibitor with IC50 of 0.33 nM.; IC50 value:; Target: MEK; PD0325901 is a selective MEK1 and MEK2 inhibitor. MedChem Express HY-10254
      PD0325901 (PD325901) is selective and non ATP-competitive MEK inhibitor with IC50 of 0.33 nM.;IC50 value:;Target: MEKPD0325901 is a selective MEK1 and MEK2 inhibitor. PD0325901 inhibits MEK activity in mouse colon 26 cells (IC50 = 0.33 nM). PD0325901 inhibits the growth of melanoma cell lines in vitro and in vivo; induces G1-phase cell cycle arrest and apoptosis in a mouse xenograft model. PD0325901 also inhibits production of proangiogenic cytokines such as VEGF. Orally active. MedChem Express HY-10254
      Potent inhibitor of MEK1/2 Tocris Bioscience 4192
      Potent MEK1 and MEK2 inhibitor. Inhibits MEK activity in mouse colon 26 cells (IC50 = 0.33 nM). Inhibits the growth of melanoma cell lines in vitro and in vivo; induces G1-phase cell cycle arrest and apoptosis in a mouse xenograft model. Also inhibits production of proangiogenic cytokines such as VEGF. Enhances generation of induced pluripotent stem cells (iPSCs). Orally active. Tocris Bioscience 4192
      Potent MEK1 and MEK2 inhibitor. Inhibits MEK activity in mouse colon 26 cells (IC50 = 0.33 nM). Inhibits the growth of melanoma cell lines in vitro and in vivo; induces G1-phase cell cycle arrest and apoptosis in a mouse xenograft model. Also inhibits production of proangiogenic cytokines such as VEGF. Enhances generation of induced pluripotent stem cells (iPSCs). Orally active. Tocris Bioscience 4192

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 423.52
ACD/KOC (pH 5.5): 2641.91
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 423.52
ACD/KOC (pH 7.4): 2641.91
Polar Surface Area: 91 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 265.3±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-015  (Modified Grain method)
    Subcooled liquid VP: 5.27E-013 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):  0.2909
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1027.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.060E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -17.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.5869
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0528  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2159  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8005
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2328
 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):  7.03E-011 Pa (5.27E-013 mm Hg)
  Log Koa (Koawin est  ): 21.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E+004 
       Octanol/air (Koa) model:  3.15E+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 =  93.1064 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.379 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    :  145.6
      Log Koc:  2.163 

 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 = 1.810 (BCF = 64.61)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.357E+015  hours   (2.232E+014 days)
    Half-Life from Model Lake : 5.844E+016  hours   (2.435E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       1.09e-006       2.76         1000       
   Water     3.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.21            3.89e+004    0          
     Persistence Time: 8.2e+003 hr




                    

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