ChemSpider 2D Image | LSM-3627 | C20H11N3O2

LSM-3627

  • Molecular FormulaC20H11N3O2
  • Average mass325.320 Da
  • Monoisotopic mass325.085114 Da
  • ChemSpider ID4484893

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

118458-54-1 [RN]
12,13-Dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5,7(6H)-dion [German] [ACD/IUPAC Name]
12,13-Dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione [ACD/IUPAC Name]
12,13-Dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione [French] [ACD/IUPAC Name]
5H-Indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione, 12,13-dihydro- [ACD/Index Name]
Arcyriaflavin A
LSM-3627
[118458-54-1]
12,13-Dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
1795790-34-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS045383 [DBID]
AIDS-045383 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cyclin-dependent Kinase Tocris Bioscience 2457
      Enzymes Tocris Bioscience 2457
      Kinases Tocris Bioscience 2457
      Potent cdk4/cyclin D1 and CaM Kinase II inhibitor. Antiviral agent (anti-HCMV) Tocris Bioscience 2457
      Potent inhibitor of cdk4/cyclin D1 (IC50 = 59 nM). Also active against CaM kinase II (IC50 = 25 nM) but displays selectivity over several other kinases in vitro (IC50 values for inhibition of PKA and PKC are > 2 and > 100 ?M respectively). Inhibits human cytomegalovirus (HCMV) replication in vitro (IC50 = 200 nM). Tocris Bioscience 2457
      Potent inhibitor of cdk4/cyclin D1 (IC50 = 59 nM). Also active against CaM kinase II (IC50 = 25 nM) but displays selectivity over several other kinases in vitro (IC50 values for inhibition of PKA and PKC are > 2 and > 100 ?M respectively). Inhibits human cytomegalovirus (HCMV) replication in vitro (IC50 = 200 nM). Tocris Bioscience 2457
      Potent inhibitor of cdk4/cyclin D1 (IC50 = 59 nM). Also active against CaM kinase II (IC50 = 25 nM) but displays selectivity over several other kinases in vitro (IC50 values for inhibition of PKA and PKC are > 2 and > 100 muM respectively). Inhibits human cytomegalovirus (HCMV) replication in vitro (IC50 = 200 nM). Tocris Bioscience 2457

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.961
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 418.69
ACD/KOC (pH 5.5): 2620.33
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 418.66
ACD/KOC (pH 7.4): 2620.13
Polar Surface Area: 78 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 99.3±3.0 dyne/cm
Molar Volume: 200.7±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-016  (Modified Grain method)
    Subcooled liquid VP: 3.5E-013 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):  0.3192
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.956E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -14.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1252
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2103  (months      )
   Biowin4 (Primary Survey Model) :   3.1616  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5054
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4830
 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):  4.67E-011 Pa (3.5E-013 mm Hg)
  Log Koa (Koawin est  ): 18.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E+004 
       Octanol/air (Koa) model:  9.89E+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 = 205.5000 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   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    :  8977
      Log Koc:  3.953 

 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 = 2.299 (BCF = 198.9)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.237E+013  hours   (9.322E+011 days)
    Half-Life from Model Lake : 2.441E+014  hours   (1.017E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.00123         1.25         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.01            1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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