ChemSpider 2D Image | Ro-318220 | C25H23N5O2S

Ro-318220

  • Molecular FormulaC25H23N5O2S
  • Average mass457.547 Da
  • Monoisotopic mass457.157257 Da
  • ChemSpider ID4905

More details:






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

125314-64-9 [RN]
3-{3-[4-(1-Methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl carbamimidothioate [ACD/IUPAC Name]
3-{3-[4-(1-Methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propylcarbamimidothioat [German] [ACD/IUPAC Name]
Carbamimidothioate de 3-{3-[4-(1-méthyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyle [French] [ACD/IUPAC Name]
Carbamimidothioic acid, 3-[3-[2,5-dihydro-4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-1H-pyrrol-3-yl]-1H-indol-1-yl]propyl ester [ACD/Index Name]
Ro 31-8220
Ro-318220 [Wiki]
Ro-31-8220
[3-[3-[2,5-diketo-4-(1-methylindol-3-yl)-3-pyrrolin-3-yl]indol-1-yl]propylthio]formamidine
[3-[3-[4-(1-methyl-3-indolyl)-2,5-dioxo-3-pyrrolyl]-1-indolyl]propylthio]formamidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W9A0B5E78O [DBID]
AIDS220092 [DBID]
AIDS-220092 [DBID]
Bio2_000369 [DBID]
Bio2_000849 [DBID]
KBio2_000417 [DBID]
KBio2_002985 [DBID]
KBio2_005553 [DBID]
KBio3_000793 [DBID]
KBio3_000794 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      PKC MedChem Express HY-13866A
      Ro 31-8220(Bisindolylmaleimide IX) is a pan-PKC inhibitor with IC50 of 5 nM, 24 nM, 14 nM, 27 nM, and 24 nM for PKC-?, PKC-?I, PKC-?II, PKC-?, and PKC-?, respectively.; IC50 Value: 5, 24, 14, 27, and 24 nM (PKC ?, PKC ?I, PKC ?II, PKC ?, and PKC) [1]; Target: pan-PKC; Ro 31-8220, a staurosporine (sc-3510) analog, is a cell-permeable inhibitor of PKC (protein kinase C) isoforms PKC ?, PKC ?I, PKC ?II, PKC ?, and PKC ? (IC50 = 5, 24, 14, 27, and 24 nM, respectively). MedChem Express HY-13866A
      TGF-beta/Smad MedChem Express HY-13866A
      TGF-beta/Smad; MedChem Express HY-13866A

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.740
Molar Refractivity: 129.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 2.38
ACD/KOC (pH 5.5): 17.80
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 10.55
ACD/KOC (pH 7.4): 78.93
Polar Surface Area: 131 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 62.8±7.0 dyne/cm
Molar Volume: 320.1±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  813.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-020  (Modified Grain method)
    Subcooled liquid VP: 1.39E-016 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):  0.005519
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.945E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -21.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5297
   Biowin2 (Non-Linear Model)     :   0.0296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1880  (months      )
   Biowin4 (Primary Survey Model) :   3.1876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4182
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1198
 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):  1.85E-014 Pa (1.39E-016 mm Hg)
  Log Koa (Koawin est  ): 26.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+008 
       Octanol/air (Koa) model:  6.62E+013 
   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 = 253.3337 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  2.285E+007
      Log Koc:  7.359 

 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 = 3.153 (BCF = 1423)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.382E+020  hours   (5.76E+018 days)
    Half-Life from Model Lake : 1.508E+021  hours   (6.283E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       7.21e-007       0.525        1000       
   Water     6.16            1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  18.8            1.3e+004     0          
     Persistence Time: 3.5e+003 hr




                    

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