ChemSpider 2D Image | Mubritinib | C25H23F3N4O2

Mubritinib

  • Molecular FormulaC25H23F3N4O2
  • Average mass468.471 Da
  • Monoisotopic mass468.177307 Da
  • ChemSpider ID4948554
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-4-((4-(4-(1H-1,2,3-triazol-1-yl)butyl)phenoxy)methyl)-2-(4-(trifluoromethyl)styryl)oxazole
1-(4-{4-[(2-{(E)-2-[4-(Trifluormethyl)phenyl]vinyl}-1,3-oxazol-4-yl)methoxy]phenyl}butyl)-1H-1,2,3-triazol [German] [ACD/IUPAC Name]
1-(4-{4-[(2-{(E)-2-[4-(Trifluoromethyl)phenyl]vinyl}-1,3-oxazol-4-yl)methoxy]phenyl}butyl)-1H-1,2,3-triazole [ACD/IUPAC Name]
1-(4-{4-[(2-{(E)-2-[4-(Trifluorométhyl)phényl]vinyl}-1,3-oxazol-4-yl)méthoxy]phényl}butyl)-1H-1,2,3-triazole [French] [ACD/IUPAC Name]
1-[4-[4-[[2-[(1E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-oxazolyl]methoxy]phenyl]butyl]-1H-1,2,3-triazole
1H-1,2,3-triazole, 1-(4-(4-((2-((1E)-2-(4-(trifluoromethyl)phenyl)ethenyl)-4-oxazolyl)methoxy)phenyl)butyl)-
366017-09-6 [RN]
8446
CID 6444692
MFCD09954135 [MDL number]
More...

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

TAK-165 [DBID]
CCRIS 4693 [DBID]
D04025 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-13501
      DMSO 13 mg/ml; Water < 1 mg/ml MedChem Express HY-13501
      Soluble in DMSO Axon Medchem 2053
      Soluble to 75 mM in DMSO Tocris Bioscience 3599
      Soluble to 75 mM in DMSO and to 5 mM in ethanol Tocris Bioscience 3599
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2053
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2053
      no pictogram Axon Medchem 2053
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2053
      Proper shipping name: None. LKT Labs [M8007]
      Warning Axon Medchem 2053
    • Bio Activity:

      EGFR Tocris Bioscience 3599
      EGFR MedChem Express HY-13501
      Enzyme-Linked Receptors Tocris Bioscience 3599
      JAK/STAT Signaling MedChem Express HY-13501
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-13501
      Mubritinib(TAK-165) is a potent and selective inhibitor of HER2/ErbB2 with IC50 of 6 nM; with no inhibition on EGFR, FGFR, PDGFR etc. MedChem Express
      Mubritinib(TAK-165) is a potent and selective inhibitor of HER2/ErbB2 with IC50 of 6 nM; with no inhibition on EGFR, FGFR, PDGFR etc.; IC50 value: 6 nM [1]; Target: HER2 inhibitor; in vitro: Mubritinib displays > 4000-fold selectivity over other tyrosine kinases, such as EGFR, FGFR, PDGFR, Jak1, Src and Blk. MedChem Express HY-13501
      Potent and selective ErbB2 inhibitor Tocris Bioscience 3599
      Potent, irreversible human epithelial growth factor receptor 2 (ErbB2) inhibitor (IC50 = 6 nM) that displays > 4000-fold selectivity over EGFR, FGFR, PDGFR, JAK1 and Src. Exhibits potent antiprolifera tive effects in ErbB2-overexpressing cancer cell lines (IC50 = 5 nM in BT474 breast cancer cells) and significantly inhibits bladder, breast and prostate cancer xenograft growth in vivo. Tocris Bioscience 3599
      Potent, irreversible human epithelial growth factor receptor 2 (ErbB2) inhibitor (IC50 = 6 nM) that displays > 4000-fold selectivity over EGFR, FGFR, PDGFR, JAK1 and Src. Exhibits potent antiproliferative effects in ErbB2-overexpressing cancer cell lines (IC50 = 5 nM in BT474 breast cancer cells) and significantly inhibits bladder, breast and prostate cancer xenograft growth in vivo. Tocris Bioscience 3599
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 3599

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

Density: 1.3±0.1 g/cm3
Boiling Point: 620.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.3±34.3 °C
Index of Refraction: 1.578
Molar Refractivity: 123.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3350.81
ACD/KOC (pH 5.5): 11611.40
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3351.13
ACD/KOC (pH 7.4): 11612.51
Polar Surface Area: 66 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 372.5±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-011  (Modified Grain method)
    Subcooled liquid VP: 5.97E-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):  0.002399
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00052057 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -9.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1907
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5180  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2946
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2338
 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):  7.96E-007 Pa (5.97E-009 mm Hg)
  Log Koa (Koawin est  ): 16.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77 
       Octanol/air (Koa) model:  3.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1472 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 122.7472 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.115 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.046 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  5.357E+008
      Log Koc:  8.729 

 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 = 4.418 (BCF = 2.617e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.681E+008  hours   (7.003E+006 days)
    Half-Life from Model Lake : 1.833E+009  hours   (7.64E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       0.00119         1.1          1000       
   Water     0.796           4.32e+003    1000       
   Soil      51.6            8.64e+003    1000       
   Sediment  47.6            3.89e+004    0          
     Persistence Time: 1.31e+004 hr




                    

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