ChemSpider 2D Image | U73122 | C29H40N2O3

U73122

  • Molecular FormulaC29H40N2O3
  • Average mass464.639 Da
  • Monoisotopic mass464.303894 Da
  • ChemSpider ID94596
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

1-(6-{[(17β)-3-Methoxyestra-1,3,5(10)-trien-17-yl]amino}hexyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-(6-{[(17β)-3-Methoxyestra-1,3,5(10)-trien-17-yl]amino}hexyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-(6-{[(17β)-3-Méthoxyestra-1,3,5(10)-trién-17-yl]amino}hexyl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
112648-68-7 [RN]
1H-Pyrrole-2,5-dione, 1-[6-[[(17β)-3-methoxyestra-1,3,5(10)-trien-17-yl]amino]hexyl]- [ACD/Index Name]
U73122
[112648-68-7]
1-(6-(((8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione
1-(6-((17-3-methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione
1-(6-((3-methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U-73122 [DBID]
Bio1_000364 [DBID]
Bio1_000853 [DBID]
Bio1_001342 [DBID]
MolMap_000051 [DBID]
U 73122 [DBID]
U6756_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1225
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1225
      no pictogram Axon Medchem 1225
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1225
      Sold with the permission of Pharmacia Tocris Bioscience 1268
      Warning Axon Medchem 1225
    • Chemical Class:

      An aza-steroid that is 3-<element>O</element>-methyl-17<stereo>beta</stereo>-estradiol in which the 17<stereo>beta</stereo>-hydroxy group is replaced by a 6-(maleimid-1-yl)hexylamino group. An inibito r of phospholipase C. ChEBI CHEBI:90690
      An aza-steroid that is 3-O-methyl-17beta-estradiol in which the 17beta-hydroxy group is replaced by a 6-(maleimid-1-yl)hexylamino group. An inibito; r of phospholipase C. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90690
    • Bio Activity:

      5-Lipoxygenase MedChem Express HY-13419
      5-Lipoxygenase Phospholipase MedChem Express HY-13419
      Enzymes Tocris Bioscience 1268
      Esterases Tocris Bioscience 1268
      Metabolism/Protease MedChem Express HY-13419
      Metabolism/Protease; MedChem Express HY-13419
      Phospholipase C inhibitor Tocris Bioscience 1268
      Phospholipase C inhibitor. Inhibits agonist-induced platelet aggregation with IC50 values of 1-5 ?M. Potently inhibits human polymorphonuclear neutrophil adhesion on biological surfaces (IC50 < 50 nM) and exhibits antinociceptive activity in vivo. Also activates TRPM4 and inhibits TRPM3 channels. Negative control U 73343 (Cat. No. 4133) also available. Tocris Bioscience 1268
      Phospholipase C inhibitor. Inhibits agonist-induced platelet aggregation with IC50 values of 1-5 ?M. Potently inhibits human polymorphonuclear neutrophil adhesion on biological surfaces (IC50 < 50 nM) and exhibits antinociceptive activity in vivo. Negative control U 73343 (Cat. No. 4133) also available. Tocris Bioscience 1268
      Phospholipase C inhibitor. Inhibits agonist-induced platelet aggregation with IC50 values of 1-5 ?M. Potently inhibits human polymorphonuclear neutrophil adhesion on biological surfaces (IC50 < 50 nM) and exhibits antinociceptive activity in vivo. Negative control U 73343 (Cat. No. 4133) also available. Tocris Bioscience 1268
      Phospholipase C inhibitor. Inhibits agonist-induced platelet aggregation with IC50 values of 1-5 muM. Potently inhibits human polymorphonuclear neutrophil adhesion on biological surfaces (IC50 < 50 nM) and exhibits antinociceptive activity in vivo. Also activates TRPM4 and inhibits TRPM3 channels. Negative Control also available. Tocris Bioscience 1268
      Phospholipase C inhibitor. Inhibits agonist-induced platelet aggregation with IC50 values of 1-5 muM. Potently inhibits human polymorphonuclear neutrophil adhesion on biological surfaces (IC50 < 50 nM) and exhibits antinociceptive activity in vivo. Also activates TRPM4 and inhibits TRPM3 channels. Negative control U 73343 (Cat. No. 4133) also available. Tocris Bioscience 1268
      Phospholipases Tocris Bioscience 1268
      U-73122 is an inhibitor of phospholipase C, phospholipase A2, and 5-LO (5-lipoxygenase).; IC50 value:; Target: phospholipase C/A2; 5-lipoxygenase; In neutrophils and human platelets, U-73122 inhibits agonist-induced phospholipase C (IC50=1.0-2.1 ?M) activation. MedChem Express HY-13419

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

Density: 1.2±0.1 g/cm3
Boiling Point: 617.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 327.0±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 134.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 3.92
ACD/KOC (pH 5.5): 12.19
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 6.42
ACD/KOC (pH 7.4): 19.97
Polar Surface Area: 59 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 398.6±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-014  (Modified Grain method)
    Subcooled liquid VP: 8.12E-012 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):  0.002406
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0067817 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 :   9.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.481E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -11.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7375
   Biowin2 (Non-Linear Model)     :   0.3100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7768  (months      )
   Biowin4 (Primary Survey Model) :   3.0073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0308
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2643
 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):  1.08E-009 Pa (8.12E-012 mm Hg)
  Log Koa (Koawin est  ): 18.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E+003 
       Octanol/air (Koa) model:  2.82E+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 = 200.1221 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.162E+006
      Log Koc:  6.065 

 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 = 4.439 (BCF = 2.745e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+010  hours   (5.285E+008 days)
    Half-Life from Model Lake : 1.384E+011  hours   (5.765E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.0101          1.27         1000       
   Water     1.7             1.44e+003    1000       
   Soil      34.7            2.88e+003    1000       
   Sediment  63.6            1.3e+004     0          
     Persistence Time: 4.73e+003 hr




                    

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