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ChemSpider 2D Image | Linifanib | C21H18FN5O

Linifanib

  • Molecular FormulaC21H18FN5O
  • Average mass375.399 Da
  • Monoisotopic mass375.149536 Da
  • ChemSpider ID9660475

More details:






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

1-[4-(3-Amino-1H-indazol-4-yl)phenyl]-3-(2-fluor-5-methylphenyl)harnstoff [German] [ACD/IUPAC Name]
1-[4-(3-Amino-1H-indazol-4-yl)phényl]-3-(2-fluoro-5-méthylphényl)urée [French] [ACD/IUPAC Name]
796967-16-3 [RN]
9195
CO93X137CW
linifanib [Spanish] [INN]
linifanib [French] [INN]
linifanibum [Latin] [INN]
линифаниб [Russian] [INN]
More...

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

ABT 869 [DBID]
ABT-869 [DBID]
AL-39324 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-15448]
    • Safety:

      20/21/22 Novochemy [NC-15448]
      20/21/36/37/39 Novochemy [NC-15448]
      5 Axon Medchem 1638
      GHS07; GHS09 Novochemy [NC-15448]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1638
      H332; H403 Novochemy [NC-15448]
      no pictogram Axon Medchem 1638
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1638
      P301+P310; P337+P313 Novochemy [NC-15448]
      R22 Novochemy [NC-15448]
      TBC SynQuest 4H53-3-07
      Warning Novochemy [NC-15448]
      Warning Axon Medchem 1638
    • Target Organs:

      VEGFR inhibitor TargetMol T2514
    • Chemical Class:

      A member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 2-fluoro-5-methylphenyl group, while the other is substituted by a <ital>p</ital>-(3-amino-1<element >H</element>-indazol-4-yl)phenyl group. It is a potent, selective inhibitor of vascular endothelial growth factor and platelet-derived growth factor receptor tyrosine kinases. ChEBI CHEBI:91435
    • Bio Activity:

      Linifanib (ABT-869; AL-39324) is a novel, potent ATP-competitive VEGFR/PDGFR inhibitor for KDR, CSF-1R, Flt-1/3 and PDGFR? with IC50 of 4 nM, 3 nM, 3 nM/4 nM and 66 nM respectively.; IC50 value: 4 nM/3 nM/3 nM/4 nM /66 nM(KDR/CSF-1R/Flt-1/Flt-3PDGFR?) [1]; Target: VEGFR/PDGFR; in vitro: Linifanib shows inhibitory to Kit, PDGFR? and Flt4 with IC50 of 14 nM, 66 nM and 190 nM in kinases assay. MedChem Express HY-50751
      PDGFR MedChem Express HY-50751
      PDGFR VEGFR MedChem Express HY-50751
      Protein Tyrosine Kinase/RTK MedChem Express HY-50751
      Protein Tyrosine Kinase/RTK; MedChem Express HY-50751
      Tyrosine Kinase/Adaptors TargetMol T2514
      VEGFR1/FLT1;VEGFR2/KDR; CSF-1R; FLT3;PDGFR??; Kit;VEGFR3/FLT4 TargetMol T2514

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

Density: 1.4±0.1 g/cm3
Boiling Point: 542.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.7±30.1 °C
Index of Refraction: 1.766
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 951.23
ACD/KOC (pH 5.5): 4696.59
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 963.98
ACD/KOC (pH 7.4): 4759.56
Polar Surface Area: 96 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 71.7±3.0 dyne/cm
Molar Volume: 263.6±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-014  (Modified Grain method)
    Subcooled liquid VP: 7.87E-012 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):  2.446
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042847 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.666E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -16.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4202
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7528  (months      )
   Biowin4 (Primary Survey Model) :   3.1427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4214
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7678
 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):  1.05E-009 Pa (7.87E-012 mm Hg)
  Log Koa (Koawin est  ): 20.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E+003 
       Octanol/air (Koa) model:  1.46E+008 
   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 = 268.1997 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.714 Min
   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    :  1.386E+005
      Log Koc:  5.142 

 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 = 2.230 (BCF = 169.6)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.363E+015  hours   (1.818E+014 days)
    Half-Life from Model Lake :  4.76E+016  hours   (1.983E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       2.72e-007       0.957        1000       
   Water     8.75            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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