ChemSpider 2D Image | Hymenialdisine | C11H10BrN5O2

Hymenialdisine

  • Molecular FormulaC11H10BrN5O2
  • Average mass324.133 Da
  • Monoisotopic mass323.001770 Da
  • ChemSpider ID2299698
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-4-(2-Amino-5-oxo-1,5-dihydro-4H-imidazol-4-yliden)-2-brom-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-on [German] [ACD/IUPAC Name]
(4Z)-4-(2-Amino-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene)-2-bromo-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one [ACD/IUPAC Name]
(4Z)-4-(2-Amino-5-oxo-1,5-dihydro-4H-imidazol-4-ylidène)-2-bromo-4,5,6,7-tétrahydropyrrolo[2,3-c]azépin-8(1H)-one [French] [ACD/IUPAC Name]
4-(2-Amino-1,5-dihydro-5-oxo-4H-imidazol-4-ylidene)-2-bromo-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one
95569-43-0 [RN]
Hymenialdisine
Pyrrolo(2,3-c)azepin-8(1H)-one, 4-(2-amino-1,5-dihydro-5-oxo-4H-imidazol-4-ylidene)-2-bromo-4,5,6,7-tetrahydro-, (4Z)-
pyrrolo[2,3-c]azepin-8(1H)-one, 4-(2-amino-1,5-dihydro-5-oxo-4H-imidazol-4-ylidene)-2-bromo-4,5,6,7-tetrahydro-, (4Z)-
Pyrrolo[2,3-c]azepin-8(1H)-one, 4-(2-amino-3,5-dihydro-5-oxo-4H-imidazol-4-ylidene)-2-bromo-4,5,6,7-tetrahydro-, (4Z)- [ACD/Index Name]
T57 BM FY IMV&TJ CE FU-CT5MVYNJ EZ &&Z Form [WLN]
More...

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

NSC607173 [DBID]
NSC626158 [DBID]
UN 2811 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Enzymes Tocris Bioscience 1532
      Kinases Tocris Bioscience 1532
      MEK Tocris Bioscience 1532
      Pan kinase inhibitor (IC50 values are 6, 10, 22, 28, 35, 40, 70, 80, 100, 470, 500, 600, 700 and 700 nM for MEK1, GSK-3?, Cdk1/cyclin B, Cdk5/p25, CK1, Cdk2/cyclin A, Cdk2/cyclin E, ASK-?, Cdk3/cyclin E, Erk1, PKC?, Cdk4/cyclin D1, Cdk6/cyclin D2 and PKC? respectively.) Inhibits NF-?B activation and blocks IL-8 production in U937 cells (IC50 values are 1-2 and 0.34-0.48 ?M respectively). Tocris Bioscience 1532
      Pan kinase inhibitor (IC50 values are 6, 10, 22, 28, 35, 40, 70, 80, 100, 470, 500, 600, 700 and 700 nM for MEK1, GSK-3?, Cdk1/cyclin B, Cdk5/p25, CK1, Cdk2/cyclin A, Cdk2/cyclin E, ASK-?, Cdk3/cyclin E, Erk1, PKC?, Cdk4/cyclin D1, Cdk6/cyclin D2 and PKC? respectively.) Inhibits NF-?B activation and blocks IL-8 production in U937 cells (IC50 values are 1-2 and 0.34-0.48 ?M respectively). Tocris Bioscience 1532
      Pan kinase inhibitor (IC50 values are 6, 10, 22, 28, 35, 40, 70, 80, 100, 470, 500, 600, 700 and 700 nM for MEK1, GSK-3beta, Cdk1/cyclin B, Cdk5/p25, CK1, Cdk2/cyclin A, Cdk2/cyclin E, ASK-gamma, Cdk3/cyclin E, Erk1, PKCgamma, Cdk4/cyclin D1, Cdk6/cyclin D2 and PKCalpha respectively.) Inhibits NF-kappaB activation and blocks IL-8 production in U937 cells (IC50 values are 1-2 and 0.34-0.48 muM respectively). Tocris Bioscience 1532
      Pan kinase inhibitor; potently inhibits MEK1 Tocris Bioscience 1532

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

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.912
Molar Refractivity: 69.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 50.31
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.67
ACD/KOC (pH 7.4): 50.31
Polar Surface Area: 112 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 92.5±7.0 dyne/cm
Molar Volume: 147.0±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-014  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  1967
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.662E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -17.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6930
   Biowin2 (Non-Linear Model)     :   0.3588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0889
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0672
 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):  1.56E-009 Pa (1.17E-011 mm Hg)
  Log Koa (Koawin est  ): 18.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+003 
       Octanol/air (Koa) model:  9.57E+005 
   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 = 177.8051 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  5536
      Log Koc:  3.743 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.92E+016  hours   (1.217E+015 days)
    Half-Life from Model Lake : 3.185E+017  hours   (1.327E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.03e-008       0.841        1000       
   Water     42.9            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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