ChemSpider 2D Image | Mdivi 1 | C15H10Cl2N2O2S

Mdivi 1

  • Molecular FormulaC15H10Cl2N2O2S
  • Average mass353.223 Da
  • Monoisotopic mass351.984009 Da
  • ChemSpider ID3052036

More details:

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

3-(2,4-Dichlor-5-methoxyphenyl)-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(2,4-Dichloro-5-methoxyphenyl)-2,3-dihydro-2-thioxo-4(1H)-quinazolinone
3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanylquinazolin-4(3H)-one
3-(2,4-Dichloro-5-methoxyphenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(2,4-Dichloro-5-méthoxyphényl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
338967-87-6 [RN]
4(1H)-Quinazolinone, 3-(2,4-dichloro-5-methoxyphenyl)-2,3-dihydro-2-thioxo- [ACD/Index Name]
Mdivi 1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet1_002447 [DBID]
MLS000326208 [DBID]
SMR000170329 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Dynamin inhibitor TargetMol T1907

    • Bio Activity:

      ATPases/GTPases Tocris Bioscience 3982
      Cell Cycle/Checkpoint TargetMol T1907
      Dynamin MedChem Express HY-15886
      Dynamin inhibitor; attenuates mitochondrial division and apoptosis Tocris Bioscience 3982
      Dynamin1 TargetMol T1907
      Enzymes Tocris Bioscience 3982
      GTPase Tocris Bioscience 3982
      Mdivi-1 is a selective cell-permeable inhibitor of mitochondrial division DRP1 (dynamin-related GTPase) and mitochondrial division Dynamin I (Dnm1). MedChem Express
      Mdivi-1 is a selective cell-permeable inhibitor of mitochondrial division DRP1 (dynamin-related GTPase) and mitochondrial division Dynamin I (Dnm1).; IC50 value: ; Target: mitochondrial division Dynamin I; DRP1; in vitro: In cells, mdivi-1 retards apoptosis by inhibiting mitochondrial outer membrane permeabilization. MedChem Express HY-15886
      Mdivi-1 is a selective cell-permeable inhibitor of mitochondrial division DRP1 (dynamin-related GTPase) and mitochondrial division Dynamin I (Dnm1).;IC50 value: ;Target: mitochondrial division Dynamin I; DRP1;In vitro: In cells, mdivi-1 retards apoptosis by inhibiting mitochondrial outer membrane permeabilization. In vitro, mdivi-1 potently blocks Bid-activated Bax/Bak-dependent cytochrome c release from mitochondria [1]. Mdivi-1 prevents mitochondria division and Bax-mediated mitochondrial outer membrane permeabilization during apoptosis [2].;In vivo: C57BL/6 mice received injections of mdivi-1 (50 mg/kg) or vehicle, and then transient retinal ischemia was induced by acute IOP elevation. Mdivi-1 treatment blocked apoptotic cell death in ischemic retina, and significantly increased RGC survival at 2 weeks after ischemia. Mdivi-1 treatment did not change this increase of Drp1 protein expression but significantly decreased GFAP protein expression [3]. mdivi-1 (1.2mg/kg) significantl MedChem Express HY-15886
      Others MedChem Express HY-15886
      Selective inhibitor of Dnm1 GTPase (IC50 = 1 - 10 ?M); attenuates Dnm1- and Drp1-mediated mitochondrial division. Inhibits mitochondrial outer membrane permeabilization (MOMP) and attenuates apoptosis . Tocris Bioscience 3982
      Selective inhibitor of Dnm1 GTPase (IC50 = 1 - 10 ?M); attenuates Dnm1- and Drp1-mediated mitochondrial division. Inhibits mitochondrial outer membrane permeabilization (MOMP) and attenuates apoptosis. Tocris Bioscience 3982
      Selective inhibitor of Dnm1 GTPase (IC50 = 1 - 10 muM); attenuates Dnm1- and Drp1-mediated mitochondrial division. Inhibits mitochondrial outer membrane permeabilization (MOMP) and attenuates apoptosis. Inhibits autophagy. Tocris Bioscience 3982

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

Density: 1.6±0.1 g/cm3
Boiling Point: 522.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.8±32.9 °C
Index of Refraction: 1.729
Molar Refractivity: 89.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 563.74
ACD/KOC (pH 5.5): 3242.05
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 562.04
ACD/KOC (pH 7.4): 3232.30
Polar Surface Area: 74 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 77.5±5.0 dyne/cm
Molar Volume: 224.3±5.0 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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 3.26E-009 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):  1.039
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00071081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.215E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -8.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7668
   Biowin2 (Non-Linear Model)     :   0.8310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8389  (months      )
   Biowin4 (Primary Survey Model) :   3.4954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1718
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5783
 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):  4.35E-007 Pa (3.26E-009 mm Hg)
  Log Koa (Koawin est  ): 13.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9 
       Octanol/air (Koa) model:  3.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3897 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.5
      Log Koc:  2.499 

 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 = 2.686 (BCF = 485.8)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.595E+007  hours   (1.081E+006 days)
    Half-Life from Model Lake : 2.831E+008  hours   (1.18E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.0429          4.99         1000       
   Water     9.38            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  7.33            1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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