ChemSpider 2D Image | Motesanib | C22H23N5O


  • Molecular FormulaC22H23N5O
  • Average mass373.451 Da
  • Monoisotopic mass373.190247 Da
  • ChemSpider ID9842625

More details:

Featured data source

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

3-pyridinecarboxamide, N-(2,3-dihydro-3,3-dimethyl-1H-indol-6-yl)-2-[(4-pyridinylmethyl)amino]- [ACD/Index Name]
453562-69-1 [RN]
motesanib [Spanish] [INN]
motésanib [French] [INN]
motesanibum [Latin] [INN]
N-(3,3-Dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(4-pyridinylmethyl)amino]nicotinamid [German] [ACD/IUPAC Name]
N-(3,3-Dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(4-pyridinylmethyl)amino]nicotinamide [ACD/IUPAC Name]
N-(3,3-Diméthyl-2,3-dihydro-1H-indol-6-yl)-2-[(4-pyridinylméthyl)amino]nicotinamide [French] [ACD/IUPAC Name]

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

AMG 706 [DBID]
AMG-706 [DBID]
  • Miscellaneous
    • Bio Activity:

      Motesanib (AMG-706) is a potent ATP-competitive inhibitor of VEGFR1/2/3 with IC50 of 2 nM/3 nM/6 nM, respectively; similar activity against Kit, ~10-fold more selective for VEGFR than PDGFR and Ret. MedChem Express

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

Density: 1.3±0.1 g/cm3
Boiling Point: 517.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.6±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 180.23
ACD/KOC (pH 5.5): 1163.54
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 371.20
ACD/KOC (pH 7.4): 2396.35
Polar Surface Area: 79 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 298.4±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-012  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  299.5
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -19.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2069
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5687  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3551
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0595
 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):  4.4E-008 Pa (3.3E-010 mm Hg)
  Log Koa (Koawin est  ): 22.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.2 
       Octanol/air (Koa) model:  1.14E+010 
   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 = 222.7070 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   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    :  1.333E+005
      Log Koc:  5.125 

 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 = 1.530 (BCF = 33.87)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.7E+018  hours   (1.125E+017 days)
    Half-Life from Model Lake : 2.946E+019  hours   (1.227E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       4.15e-012       1.11         1000       
   Water     7.57            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.166           3.89e+004    0          
     Persistence Time: 6.18e+003 hr


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