ChemSpider 2D Image | Brivanib | C19H19FN4O3

Brivanib

  • Molecular FormulaC19H19FN4O3
  • Average mass370.378 Da
  • Monoisotopic mass370.144104 Da
  • ChemSpider ID9409099
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



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(2R)-1-({4-[(4-Fluor-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)-2-propanol [German] [ACD/IUPAC Name]
(2R)-1-({4-[(4-Fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)-2-propanol [ACD/IUPAC Name]
(2R)-1-({4-[(4-Fluoro-2-méthyl-1H-indol-5-yl)oxy]-5-méthylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)-2-propanol [French] [ACD/IUPAC Name]
(2R)-1-({4-[(4-Fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-ol
2-Propanol, 1-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy]-, (2R)- [ACD/Index Name]
649735-46-6 [RN]
Brivanib [USAN]
DDU33B674I
(2R)-1-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-pyrrolo[2,1-f][1,2,4]triazinyl]oxy]-2-propanol
(2R)-1-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-pyrrolo[5,1-f][1,2,4]triazinyl]oxy]propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BMS-540215 [DBID]
BMS 540215 [DBID]
BR-41798 [DBID]
CHEMBL377300 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1850
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1850
      IRRITANT Matrix Scientific 069282
      no pictogram Axon Medchem 1850
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1850
      Warning Axon Medchem 1850
    • Bio Activity:

      Brivanib(BMS540215) is an ATP-competitive inhibitor against VEGFR2 with IC50 of 25 nM, moderate potency against VEGFR-1 and FGFR-1, but >240-fold against PDGFR-?.; IC50 value: 25 nM; Target: VEGFR2; in vitro: Brivanib also inhibits VEGFR1 and FGFR-1 with IC50 of 0.38 ?M and 0.148 ?M. MedChem Express HY-10337
      Protein Tyrosine Kinase/RTK MedChem Express HY-10337
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10337
      VEGFR MedChem Express HY-10337

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 96.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 91.87
ACD/KOC (pH 5.5): 884.83
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 91.87
ACD/KOC (pH 7.4): 884.83
Polar Surface Area: 85 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 259.8±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-013  (Modified Grain method)
    Subcooled liquid VP: 2.08E-011 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):  2.067
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.324E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -16.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2931
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8678  (months      )
   Biowin4 (Primary Survey Model) :   3.4734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3024
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1152
 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):  2.77E-009 Pa (2.08E-011 mm Hg)
  Log Koa (Koawin est  ): 18.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  1.57E+006 
   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 = 215.9388 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 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    :  4.965E+004
      Log Koc:  4.696 

 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 = 0.672 (BCF = 4.702)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.913E+014  hours   (2.88E+013 days)
    Half-Life from Model Lake : 7.541E+015  hours   (3.142E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       5.77e-007       1.19         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.47e+003 hr




                    

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