ChemSpider 2D Image | CP-673451 | C24H27N5O2

CP-673451

  • Molecular FormulaC24H27N5O2
  • Average mass417.504 Da
  • Monoisotopic mass417.216461 Da
  • ChemSpider ID8334448

More details:

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

1-{2-[5-(2-METHOXYETHOXY)-1,3-BENZODIAZOL-1-YL]QUINOLIN-8-YL}PIPERIDIN-4-AMINE
1-{2-[5-(2-methoxyethoxy)-1H-1,3-benzodiazol-1-yl]quinolin-8-yl}piperidin-4-amine
1-{2-[5-(2-Methoxyethoxy)-1H-benzimidazol-1-yl]-8-chinolinyl}-4-piperidinamin [German] [ACD/IUPAC Name]
1-{2-[5-(2-Méthoxyéthoxy)-1H-benzimidazol-1-yl]-8-quinoléinyl}-4-pipéridinamine [French] [ACD/IUPAC Name]
1-{2-[5-(2-Methoxyethoxy)-1H-benzimidazol-1-yl]-8-quinolinyl}-4-piperidinamine [ACD/IUPAC Name]
343787-29-1 [RN]
4-Piperidinamine, 1-[2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]-8-quinolinyl]- [ACD/Index Name]
CP 673,451
CP-673451
[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-8-quinolyl]-4-piperidyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0AM0WWD90A [DBID]
UNII:0AM0WWD90A [DBID]
UNII-0AM0WWD90A [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CP 673451 is a selective inhibitor of PDGFR?/? with IC50 of 10 nM/1 nM, exhibits >450-fold selectivity over other angiogenic receptors, has antiangiogenic and antitumor activity.; IC50 value: 10 nM/1 nM(PDGFR?/?) [1]; Target: PDGFR?/?; in vitro: CP 673451 is a selective inhibitor of PDGFR?/? with IC50 of 10 nM/1 nM, exhibits >450-fold selectivity over other angiogenic receptors. MedChem Express HY-12050
      Enzyme-Linked Receptors Tocris Bioscience 5993
      PDGFR Tocris Bioscience 5993
      PDGFR MedChem Express HY-12050
      Potent and selective PDGFR inhibitor Tocris Bioscience 5993
      Potent and selective PDGFR inhibitor (IC50 values are 1 and 10 nM for PDGFR-? and ?, resepctively). Selective for PDGFR kinase over a range of related kinases. Inibits PDGFR-? phosphorylation in glioblastoma xenografts and PDGF-induced angiogenesis in mice. Tocris Bioscience 5993
      Potent and selective PDGFR inhibitor (IC50 values are 1 and 10 nM for PDGFR-alpha and beta, resepctively). Selective for PDGFR kinase over a range of related kinases. Inibits PDGFR-beta phosphorylation in glioblastoma xenografts and PDGF-induced angiogenesis in mice. Tocris Bioscience 5993
      Protein Tyrosine Kinase/RTK MedChem Express HY-12050
      Protein Tyrosine Kinase/RTK; MedChem Express HY-12050
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 5993

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 656.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.7±34.3 °C
Index of Refraction: 1.677
Molar Refractivity: 118.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.35
Polar Surface Area: 78 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 316.0±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-014  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  1.185
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3249.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -19.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2819
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9794  (months      )
   Biowin4 (Primary Survey Model) :   3.0680  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1203
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4678
 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):  1.79E-009 Pa (1.34E-011 mm Hg)
  Log Koa (Koawin est  ): 23.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+003 
       Octanol/air (Koa) model:  1.28E+011 
   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 = 287.3351 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.802 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    :  2.976E+005
      Log Koc:  5.474 

 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 = 2.186 (BCF = 153.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.532E+018  hours   (1.888E+017 days)
    Half-Life from Model Lake : 4.943E+019  hours   (2.06E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       1.58e-010       0.893        1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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