ChemSpider 2D Image | Brivanib alaninate | C22H24FN5O4

Brivanib alaninate

  • Molecular FormulaC22H24FN5O4
  • Average mass441.456 Da
  • Monoisotopic mass441.181244 Da
  • ChemSpider ID9330033
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(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-propanyl-L-alaninat [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-propanyl L-alaninate [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-yl L-alaninate
649735-63-7 [RN]
8879
alaninate de brivanib [French] [INN]
alaninati brivanibum [Latin] [INN]
alaninato de brivanib [Spanish] [INN]
Brivanib alaninate [INN] [USAN] [Wiki]
Brivanib L-alanine ester
More...

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

BMS-582664 [DBID]
BMS 582664 [DBID]
BMS582664 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1864
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1864
      no pictogram Axon Medchem 1864
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1864
      Warning Axon Medchem 1864
    • Bio Activity:

      Brivanib alaninate(BMS582664) 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-10336
      Protein Tyrosine Kinase/RTK MedChem Express HY-10336
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10336
      VEGFR MedChem Express HY-10336

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: 1.648
Molar Refractivity: 112.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.90
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 14.24
ACD/KOC (pH 7.4): 176.60
Polar Surface Area: 117 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 310.3±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-012  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  8.377
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.113E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -16.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4286
   Biowin2 (Non-Linear Model)     :   0.0497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7154  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2565
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1443
 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):  4.12E-008 Pa (3.09E-010 mm Hg)
  Log Koa (Koawin est  ): 19.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.8 
       Octanol/air (Koa) model:  7.87E+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 = 238.0253 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 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    :  1.017E+006
      Log Koc:  6.007 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.285E-002  L/mol-sec
  Kb Half-Life at pH 8:     244.164  days   
  Kb Half-Life at pH 7:       6.685  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.285 (BCF = 19.29)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.242E+015  hours   (1.767E+014 days)
    Half-Life from Model Lake : 4.628E+016  hours   (1.928E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       3.77e-009       1.08         1000       
   Water     11              4.32e+003    1000       
   Soil      88.8            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 5.01e+003 hr




                    

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