ChemSpider 2D Image | BIM-1 | C25H24N4O2

BIM-1

  • Molecular FormulaC25H24N4O2
  • Average mass412.484 Da
  • Monoisotopic mass412.189911 Da
  • ChemSpider ID2303

More details:






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

1H-Pyrrole-2,5-dione, 3-[1-[3-(dimethylamino)propyl]-1H-indol-3-yl]-4-(1H-indol-3-yl)- [ACD/Index Name]
3-{1-[3-(Dimethylamino)propyl]-1H-indol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-{1-[3-(Dimethylamino)propyl]-1H-indol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-{1-[3-(Diméthylamino)propyl]-1H-indol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
BIM-1 [Wiki]
RBT205 INHIBITOR
[133052-90-1]
133052-90-1 [RN]
13401-96-2 [RN]
1H-Pyrrole-2,5-dione, 3-(1-(3-(dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG 1478 [DBID]
Bio2_000420 [DBID]
Bio2_000900 [DBID]
C11238 [DBID]
Go 6850 [DBID]
KBio2_000500 [DBID]
KBio2_003068 [DBID]
KBio2_005636 [DBID]
KBio3_000919 [DBID]
KBio3_000920 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Enzymes Tocris Bioscience 741
      Kinases Tocris Bioscience 741
      Protein Kinase C Tocris Bioscience 741
      Protein kinase C inhibitor Tocris Bioscience 0741, 741
      Very potent and selective inhibitor of protein kinase C, selective for the ? and ?1 isoforms (IC50 values are 0.0084, 0.0180, 0.210, 0.132, and 5.8 ?M for ?, ?1, ?, ? and ? isoforms respectively). Sel ective over MLCK, PKG and PKA (IC50 values are 0.6, 4.6, and 33 ?M respectively). Potent antagonist at the 5-HT3 receptor (Ki = 29.5 nM). Anti-inflammatory in vivo. Tocris Bioscience 0741
      Very potent and selective inhibitor of protein kinase C, selective for the ? and ?1 isoforms (IC50 values are 0.0084, 0.0180, 0.210, 0.132, and 5.8 ?M for ?, ?1, ?, ? and ? isoforms respectively). Selective over MLCK, PKG and PKA (IC50 values are 0.6, 4.6, and 33 ?M respectively). Potent antagonist at the 5-HT3 receptor (Ki = 29.5 nM). Anti-inflammatory in vivo. Tocris Bioscience 741
      Very potent and selective inhibitor of protein kinase C, selective for the alpha and beta1 isoforms (IC50 values are 0.0084, 0.0180, 0.210, 0.132, and 5.8 muM for alpha, beta1, delta, epsilon and zeta isoforms respectively). Selective over MLCK, PKG and PKA (IC50 values are 0.6, 4.6, and 33 muM respectively). Potent antagonist at the 5-HT3 receptor (Ki = 29.5 nM). Anti-inflammatory in vivo. Tocris Bioscience 741

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

Density: 1.3±0.1 g/cm3
Boiling Point: 685.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.5±31.5 °C
Index of Refraction: 1.687
Molar Refractivity: 120.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.59
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 1.67
ACD/KOC (pH 7.4): 12.10
Polar Surface Area: 70 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 316.0±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-018  (Modified Grain method)
    Subcooled liquid VP: 8.95E-015 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):  0.04551
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.983E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -18.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3459
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0328  (months      )
   Biowin4 (Primary Survey Model) :   2.9646  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3686
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2742
 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):  1.19E-012 Pa (8.95E-015 mm Hg)
  Log Koa (Koawin est  ): 22.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E+006 
       Octanol/air (Koa) model:  1.71E+010 
   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 = 300.7505 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.606 Min
   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    :  4.229E+006
      Log Koc:  6.626 

 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 = 2.582 (BCF = 382.2)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+017  hours   (7.742E+015 days)
    Half-Life from Model Lake : 2.027E+018  hours   (8.445E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       7.9e-006        0.479        1000       
   Water     8.13            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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