ChemSpider 2D Image | VX-702 | C19H12F4N4O2


  • Molecular FormulaC19H12F4N4O2
  • Average mass404.318 Da
  • Monoisotopic mass404.089630 Da
  • ChemSpider ID8516613

More details:

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

3-Pyridinecarboxamide, 6-[(aminocarbonyl)(2,6-difluorophenyl)amino]-2-(2,4-difluorophenyl)- [ACD/Index Name]
6-[Carbamoyl(2,6-difluorophenyl)amino]-2-(2,4-difluorophenyl)nicotinamide [ACD/IUPAC Name]
6-[Carbamoyl(2,6-difluorophényl)amino]-2-(2,4-difluorophényl)nicotinamide [French] [ACD/IUPAC Name]
6-[Carbamoyl(2,6-difluorphenyl)amino]-2-(2,4-difluorphenyl)nicotinamid [German] [ACD/IUPAC Name]
745833-23-2 [RN]

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

UN3462 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      p38 MAPK inhibitor TargetMol T2513
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1308]
      Enzymes Tocris Bioscience 3916
      Enzymes/Kinase/MAPK/p38 MAPK Hello Bio [HB1308]
      Kinases Tocris Bioscience 3916
      MAPK MedChem Express HY-10401
      MAPK ; MedChem Express HY-10401
      MAPK Family Tocris Bioscience 3916
      MAPK Signaling TargetMol T2513
      Orally active p38? and p38? inhibitor Tocris Bioscience 3916
      Orally active p38alpha and p38beta inhibitor Tocris Bioscience 3916
      Orally active, ATP-competitive inhibitor of p38? MAPK; also inhibits p38? (KD values are 3.7 and 17 nM respectively). Tocris Bioscience 3916
      Orally active, ATP-competitive inhibitor of p38alpha MAPK; also inhibits p38beta (KD values are 3.7 and 17 nM respectively). Tocris Bioscience 3916
      p38 MAPK MedChem Express HY-10401
      p38?? TargetMol T2513
      Potent and selective ATP-competitive p38 MAPK inhibitor (K<sub>d</sub> values are 3.7 and 17 nM for p38&alpha; and p38&beta; respectively). Also inhibits production of IL-6, IL-1&beta; and TNF&alpha; (IC<sub>50</sub> values are 59, 122 and 99 ng/ml respectively). Exhibits no activity for ERKs and JNKs Displays anti-inflammatory properties. Hello Bio [HB1308]
      Potent, selective ATP-competitive p38 MAPK inhibitor Hello Bio [HB1308]
      VX-702 is a highly selective inhibitor of p38? MAPK(IC50=4 -20 nM), 14-fold higher potency against the p38? versus p38?.; IC50 value: 4-20 nM [1]; Target: p38? MAPK; in vitro: Pre-incubation of platelets with VX-702 (1 ?M) completely or partially inhibits p38 activation (IC50 4 to 20 nM) induced by platelet agonists including thrombin, SFLLRN, AYPGKF, U46619 and collagen. MedChem Express HY-10401

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

Density: 1.5±0.1 g/cm3
Boiling Point: 555.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.6±32.9 °C
Index of Refraction: 1.629
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.39
ACD/KOC (pH 5.5): 185.93
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.34
ACD/KOC (pH 7.4): 184.95
Polar Surface Area: 102 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 268.9±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-013  (Modified Grain method)
    Subcooled liquid VP: 1.76E-010 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):  23.24
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -17.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.6293
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4095  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2623
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1458
 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):  2.35E-008 Pa (1.76E-010 mm Hg)
  Log Koa (Koawin est  ): 19.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  128 
       Octanol/air (Koa) model:  2.13E+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 =   8.7440 E-12 cm3/molecule-sec
      Half-Life =     1.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.679 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    :  1.022E+005
      Log Koc:  5.009 

 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 = 1.187 (BCF = 15.39)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+016  hours   (6.178E+014 days)
    Half-Life from Model Lake : 1.618E+017  hours   (6.74E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       2.07e-009       29.4         1000       
   Water     13.1            4.32e+003    1000       
   Soil      86.8            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.51e+003 hr


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