ChemSpider 2D Image | CFM-2 | C17H17N3O3

CFM-2

  • Molecular FormulaC17H17N3O3
  • Average mass311.335 Da
  • Monoisotopic mass311.126984 Da
  • ChemSpider ID3579676

More details:

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

1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one
1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-4H-2,3-benzodiazepin-4-on [German] [ACD/IUPAC Name]
1-(4-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-4H-2,3-benzodiazepin-4-one [ACD/IUPAC Name]
1-(4-Aminophényl)-7,8-diméthoxy-3,5-dihydro-4H-2,3-benzodiazépin-4-one [French] [ACD/IUPAC Name]
178616-26-7 [RN]
4H-2,3-Benzodiazepin-4-one, 1-(4-aminophenyl)-3,5-dihydro-7,8-dimethoxy- [ACD/Index Name]
CFM-2
(4-Hydroxyphenyl)(4-nitrophenyl)methanone [ACD/IUPAC Name]
(Z)-1-(4-aminophenyl)-7,8-dimethoxy-3H-benzo[d][1,2]diazepin-4(5H)-one
[178616-26-7] [RN]
More...

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

NCGC00024988-01 [DBID]
Tocris-1082 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      AMPAR MedChem Express HY-12503
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0179
      CFM-2 is a selective non-competitive AMPAR antagonist. MedChem Express
      CFM-2 is a selective non-competitive AMPAR antagonist.; IC50 value:; Target: AMPAR antagonist; in vitro: AMPA antagonists GYKI 52466 and CFM-2 inhibit the extracellular signal regulated kinase (ERK1/2) pathway, CFM-2 reduced phosphorylation of cAMP-responsive element binding protein (CREB), suppressed expression of cyclin D1, upregulated the cell cycle regulators and tumor suppressor proteins p21 and p53 and decreased number of lung adenocarcinoma cells in G2 and S phases of the cell cycle.; in vivo: Pretreatment with CFM-2 delayed the progression of seizure rank during repeated administration of pentylentetrazole. MedChem Express HY-12503
      CFM-2 is a selective non-competitive AMPAR antagonist.;IC50 value:;Target: AMPAR antagonist;In vitro: AMPA antagonists GYKI 52466 and CFM-2 inhibit the extracellular signal regulated kinase (ERK1/2) pathway, CFM-2 reduced phosphorylation of cAMP-responsive element binding protein (CREB), suppressed expression of cyclin D1, upregulated the cell cycle regulators and tumor suppressor proteins p21 and p53 and decreased number of lung adenocarcinoma cells in G2 and S phases of the cell cycle.;In vivo: Pretreatment with CFM-2 delayed the progression of seizure rank during repeated administration of pentylentetrazole. At the end of the period of repeated pentylentetrazole treatment (6 weeks) the mean seizure score was 0 in vehicle treated controls, 4.3 in animals treated with vehicle + pentylentetrazole, 2.2 in rats treated chronically with CFM-2 (20 micromol kg(-1) i.p.) + pentylentetrazole and 1.0 in rats treated repeatedly with CFM-2 (50 micromol kg(-1) i.p.) + pentylenetetrazole. CF MedChem Express HY-12503
      Glutamate (Ionotropic) Receptors Tocris Bioscience 1082
      Ion Channels Tocris Bioscience 1082
      Ion channels/Ligand-gated ion channel/Ionotropic glutamate receptors/AMPA Hello Bio HB0179
      Ligand-gated Ion Channels Tocris Bioscience 1082
      Membrane Tranporter/Ion Channel MedChem Express HY-12503
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-12503
      Non-competitive AMPA antagonist Tocris Bioscience 1082
      Novel, selective non-competitive AMPA antagonist. Highly potent, long-acting anticonvulsant. Tocris Bioscience 1082
      Selective and non-competitive AMPA receptor antagonist. Inhibits ERK1/2 pathway and acts as an antiproliferative agent. Also shows anticonvulsant actions. Hello Bio HB0179
      Selective, non-competitive AMPA receptor antagonist Hello Bio HB0179

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 84.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.47
ACD/KOC (pH 5.5): 117.37
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.49
ACD/KOC (pH 7.4): 117.83
Polar Surface Area: 86 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 235.5±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-012  (Modified Grain method)
    Subcooled liquid VP: 8.24E-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):  5020
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.142E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -14.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6841
   Biowin2 (Non-Linear Model)     :   0.8525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1851  (months      )
   Biowin4 (Primary Survey Model) :   3.3759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0131
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0608
 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):  1.1E-007 Pa (8.24E-010 mm Hg)
  Log Koa (Koawin est  ): 14.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.3 
       Octanol/air (Koa) model:  163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.4492 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4576
      Log Koc:  3.660 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+013  hours   (4.869E+011 days)
    Half-Life from Model Lake : 1.275E+014  hours   (5.312E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.74e-006       1.33         1000       
   Water     47.8            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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