ChemSpider 2D Image | CCG-1423 | C18H13ClF6N2O3

CCG-1423

  • Molecular FormulaC18H13ClF6N2O3
  • Average mass454.751 Da
  • Monoisotopic mass454.051880 Da
  • ChemSpider ID2008087

More details:






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

Benzamide, N-[2-[(4-chlorophenyl)amino]-1-methyl-2-oxoethoxy]-3,5-bis(trifluoromethyl)- [ACD/Index Name]
CCG-1423
N-({1-[(4-Chlorophenyl)amino]-1-oxo-2-propanyl}oxy)-3,5-bis(trifluoromethyl)benzamide [ACD/IUPAC Name]
N-({1-[(4-Chlorophényl)amino]-1-oxo-2-propanyl}oxy)-3,5-bis(trifluorométhyl)benzamide [French] [ACD/IUPAC Name]
N-({1-[(4-Chlorphenyl)amino]-1-oxo-2-propanyl}oxy)-3,5-bis(trifluormethyl)benzamid [German] [ACD/IUPAC Name]
[285986-88-1]
285986-88-1 [RN]
acetic acid, ({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)
CCG 1423
CCG 1423|CCG1423
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Rho inhibitor TargetMol T2014
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB3389]
      CCG-1423 is a novel inhibitor of RhoA/C-mediated gene transcription that is capable of inhibiting invasion of PC-3 prostate cancer cells in a Matrigel model of metastasis.; IC50 value: 1.5 uM [1]; Target: Rho signaling inhibitor; in vitro: CCG-1423 selectively inhibited spontaneous PC-3 prostate cancer cell invasion through a Matrigel matrix, but not the G?i-dependent LPA-stimulated SKOV-3 ovarian cancer cell invasion, in vitro. MedChem Express HY-13991
      Cell Biology Tocris Bioscience 5233
      Cell Cycle/Checkpoint TargetMol T2014
      Cell process/Stem cells/Differentiation Hello Bio [HB3389]
      Cell signaling/G protein/G protein (small) Hello Bio [HB3389]
      ESCs and iPSC Tocris Bioscience 5233
      GPCR/G protein MedChem Express HY-13991
      GPCR/G protein; MedChem Express HY-13991
      Induces intermediate mesoderm differentiation from ESCs; Rho/SRF pathway inhibitor Tocris Bioscience 5233
      Ras MedChem Express HY-13991
      Rho/SRF pathway inhibitor. Induces intermediate mesoderm differentiation from ESCs. Hello Bio [HB3389]
      Rho/SRF pathway inhibitor; stimulates apoptosis of a melanoma cell line overexpressing RhoC (A375M2). Suppresses Rho-dependent invasion of PC-3 prostate cancer cells in vitro and inhibits lysophosphat idic acid-induced DNA synthesis in PC-3 prostate cancer cells. When used in combination with Retinoic acid, LY 294002 and Pyridone 6, it induces intermediate mesoderm differentiation from ESCs. Tocris Bioscience 5233
      Rho/SRF pathway inhibitor; stimulates apoptosis of a melanoma cell line overexpressing RhoC (A375M2). Suppresses Rho-dependent invasion of PC-3 prostate cancer cells in vitro and inhibits lysophosphatidic acid-induced DNA synthesis in PC-3 prostate cancer cells. When used in combination with Retinoic acid, LY 294002 and Pyridone 6, it induces intermediate mesoderm differentiation from ESCs. Tocris Bioscience 5233
      RhoA TargetMol T2014
      Stem Cell Differentiation Tocris Bioscience 5233
      Stem Cells Tocris Bioscience 5233

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.525
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2260.00
ACD/KOC (pH 5.5): 8759.25
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2259.99
ACD/KOC (pH 7.4): 8759.20
Polar Surface Area: 67 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 309.5±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-011  (Modified Grain method)
    Subcooled liquid VP: 2.61E-009 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):  0.1362
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.941E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -8.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4821
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9075  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6829  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3964
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0475
 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):  3.48E-007 Pa (2.61E-009 mm Hg)
  Log Koa (Koawin est  ): 13.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62 
       Octanol/air (Koa) model:  2.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4364 E-12 cm3/molecule-sec
      Half-Life =     2.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.433E+005
      Log Koc:  5.156 

 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 = 2.915 (BCF = 821.8)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+007  hours   (5.244E+005 days)
    Half-Life from Model Lake : 1.373E+008  hours   (5.721E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.0419          57.9         1000       
   Water     3.63            4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  8.69            3.89e+004    0          
     Persistence Time: 8e+003 hr




                    

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