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Search term: WEVYNIUIFUYDGI (Found by InChIKey (skeleton match))

ChemSpider 2D Image | GNF-2 | C18H13F3N4O2

GNF-2

  • Molecular FormulaC18H13F3N4O2
  • Average mass374.317 Da
  • Monoisotopic mass374.099060 Da
  • ChemSpider ID4470987

More details:






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

3-(6-{[4-(Trifluormethoxy)phenyl]amino}-4-pyrimidinyl)benzamid [German] [ACD/IUPAC Name]
3-(6-{[4-(Trifluoromethoxy)phenyl]amino}-4-pyrimidinyl)benzamide [ACD/IUPAC Name]
3-(6-{[4-(Trifluorométhoxy)phényl]amino}-4-pyrimidinyl)benzamide [French] [ACD/IUPAC Name]
3-[6-[[4-(Trifluoromethoxy)phenyl]amino]-4-pyrimidinyl]benzamide
778270-11-4 [RN]
Benzamide, 3-[6-[[4-(trifluoromethoxy)phenyl]amino]-4-pyrimidinyl]- [ACD/Index Name]
GNF-2
MFCD09265253 [MDL number]
(3-(6)-(4-Trifluoromethoxy-phenylamino)-pyrimidin-4-yl)-benzamide
(3-(6)-(4-Trifluoromethoxy-phenylamino)-pyrimidin-4-yl)-benzamide, GNF-2, Abl Inhibitor I
More...

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

6D7Q9Z2W7T [DBID]
CCRIS 4693 [DBID]
G9420_SIGMA [DBID]
nchembio760-comp2 [DBID]
UNII:6D7Q9Z2W7T [DBID]
UNII-6D7Q9Z2W7T [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1882
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1882
      no pictogram Axon Medchem 1882
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1882
      Warning Axon Medchem 1882
    • Target Organs:

      Bcr-Abl inhibitor TargetMol T1817
    • Bio Activity:

      Abl Kinase Tocris Bioscience 4399
      Allosteric inhibitor of Bcr-Abl tyrosine kinase activity (IC50 = 267 nM); inhibits proliferation and induces apoptosis in Bcr-Abl-expressing cells. Selective for Bcr-Abl over a panel of serine, threon ine and tyrosine kinases. Non-ATP-competitive. Tocris Bioscience 4399
      Allosteric inhibitor of Bcr-Abl tyrosine kinase activity (IC50 = 267 nM); inhibits proliferation and induces apoptosis in Bcr-Abl-expressing cells. Selective for Bcr-Abl over a panel of serine, threonine and tyrosine kinases. Non-ATP-competitive. Tocris Bioscience 4399
      Angiogenesis TargetMol T1817
      Bcr-Abl MedChem Express HY-11007
      Bcr-Abl TargetMol T1817
      Enzymes Tocris Bioscience 4399
      GNF-2 is a highly selective non-ATP competitive inhibitor of oncogenic Bcr-Abl activity (IC50 = 0.14 ?M).; IC50 value: 0.14 uM [1]; Target: Bcr-Abl; in vitro: Ba/F3 cells harboring native or T315I mutated Bcr-Abl constructs were treated with GNF-2 and AKIs. MedChem Express HY-11007
      Kinases Tocris Bioscience 4399
      Protein Tyrosine Kinase/RTK MedChem Express HY-11007
      Protein Tyrosine Kinase/RTK; MedChem Express HY-11007
      Selective allosteric inhibitor of Bcr-Abl tyrosine kinase activity Tocris Bioscience 4399

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

Density: 1.4±0.1 g/cm3
Boiling Point: 536.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.2±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.61
ACD/KOC (pH 5.5): 1139.59
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.13
ACD/KOC (pH 7.4): 1178.43
Polar Surface Area: 90 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 266.3±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-011  (Modified Grain method)
    Subcooled liquid VP: 5.22E-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):  18.11
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.981E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -15.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1572
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6117  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1030
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7859
 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):  6.96E-007 Pa (5.22E-009 mm Hg)
  Log Koa (Koawin est  ): 18.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31 
       Octanol/air (Koa) model:  4.43E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.2310 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6975
      Log Koc:  3.844 

 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 = 1.452 (BCF = 28.28)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.353E+014  hours   (5.639E+012 days)
    Half-Life from Model Lake : 1.476E+015  hours   (6.152E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       5e-009          1.62         1000       
   Water     8.54            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  0.144           3.89e+004    0          
     Persistence Time: 5.8e+003 hr




                    

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