ChemSpider 2D Image | CID-16020046 | C25H19N3O4

CID-16020046

  • Molecular FormulaC25H19N3O4
  • Average mass425.436 Da
  • Monoisotopic mass425.137543 Da
  • ChemSpider ID12543007

More details:






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

4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]benzoic acid [ACD/IUPAC Name]
Acide 4-[4-(3-hydroxyphényl)-3-(4-méthylphényl)-6-oxo-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[4,6-dihydro-4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxopyrrolo[3,4-c]pyrazol-5(1H)-yl]- [ACD/Index Name]
CID16020046
CID-16020046 [Wiki]
[834903-43-4]
4-(4-(3-hydroxyphenyl)-6-oxo-3-(p-tolyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoic acid
4-(4-(3-hydroxyphenyl)-6-oxo-3-(p-tolyl)pyrrolo[3,4-c]pyrazol-5(1H,4H,6H)-yl)benzoic acid
4-?[4,?6-?dihydro-?4-?(3-?hydroxyphenyl)?-?3-?(4-?methylphenyl)?-?6-?oxopyrrolo[3,?4-?c]?pyrazol-?5(1H)?-?yl]?-Benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4959
      Cannabinoid Receptors Tocris Bioscience 4959
      CID 16020046 is a potent and selective GPR55(LPI receptor) antagonist; inhibitsGPR55 constitutive activity with IC50 of 0.15 uM. MedChem Express
      CID 16020046 is a potent and selective GPR55(LPI receptor) antagonist; inhibitsGPR55 constitutive activity with IC50 of 0.15 uM.; IC50 value: 0.15 uM [1]; Target: GPR55 antagonist; In yeast cells expressing human GPR55, CID16020046 antagonized agonist-induced receptor activation. MedChem Express HY-16697
      CID 16020046 is a potent and selective GPR55(LPI receptor) antagonist; inhibitsGPR55 constitutive activity with IC50 of 0.15 uM.;IC50 value: 0.15 uM [1];Target: GPR55 antagonist;In yeast cells expressing human GPR55, CID16020046 antagonized agonist-induced receptor activation. In human embryonic kidney(HEK293) cells stably expressing human GPR55, the compound behaved as an antagonist on LPI-mediated Ca2+ release and extracellular signal-regulated kinases activation, but not in HEK293 cells expressing cannabinoid receptor 1 or 2.CID16020046 concentration dependently inhibited LPI-induced activation of nuclear factor of activated T-cells (NFAT), nuclear factor k of activated B cells (NF-kB) and serum response element, translocation of NFAT and NF-kB, and GPR55 internalization. It reduced LPI-induced wound healing in primary human lung microvascular endothelial cells and reversed LPI-inhibited platelet aggregation. MedChem Express HY-16697
      GPCR/G protein MedChem Express HY-16697
      GPCR/G protein; MedChem Express HY-16697
      GPR55 Tocris Bioscience 4959
      GPR55 MedChem Express HY-16697
      Selective GPR55 antagonist Tocris Bioscience 4959
      Selective GPR55 antagonist. Inhibits LPI-induced Ca2+ signaling (IC50 = 0.21 ?M in HEK-GPR55 cells), ERK1/2 phosphorylation and GPR55-mediated transcription factor activation. Displays weak inhibition of acetylcholinesterase, ?-opioid receptor, KCNH2 and hERG. Decreases LPI-induced GPR55 internalization. Reduces experimental intestinal inflammation in mice. Tocris Bioscience 4959
      Selective GPR55 antagonist. Inhibits LPI-induced Ca2+ signaling (IC50 = 0.21 ?M in HEK-GPR55 cells), ERK1/2 phosphorylation and GPR55-mediated transcription factor activation. Displays weak inhibition of acetylcholinesterase, ?-opioid receptor, KCNH2 and hERG. Decreases LPI-induced GPR55 internalization. Reduces experimental intestinal inflammation in mice. Tocris Bioscience 4959
      Selective GPR55 antagonist. Inhibits LPI-induced Ca2+ signaling (IC50 = 0.21 muM in HEK-GPR55 cells), ERK1/2 phosphorylation and GPR55-mediated transcription factor activation. Displays weak inhibition of acetylcholinesterase, mu-opioid receptor, KCNH2 and hERG. Decreases LPI-induced GPR55 internalization. Reduces experimental intestinal inflammation in mice. Tocris Bioscience 4959

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

Density: 1.4±0.1 g/cm3
Boiling Point: 748.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.4±3.0 kJ/mol
Flash Point: 406.2±32.9 °C
Index of Refraction: 1.714
Molar Refractivity: 117.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 116.95
ACD/KOC (pH 5.5): 474.80
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 2.89
ACD/KOC (pH 7.4): 11.72
Polar Surface Area: 107 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 73.0±3.0 dyne/cm
Molar Volume: 298.5±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-018  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  1.103
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1847 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.461E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -20.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1025
   Biowin2 (Non-Linear Model)     :   0.9725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1446
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8693
 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):  3.44E-013 Pa (2.58E-015 mm Hg)
  Log Koa (Koawin est  ): 24.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+006 
       Octanol/air (Koa) model:  2.26E+012 
   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 = 129.7043 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.031E+004
      Log Koc:  4.013 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+019  hours   (5.585E+017 days)
    Half-Life from Model Lake : 1.462E+020  hours   (6.092E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       5.25e-007       1.98         1000       
   Water     9.93            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  7.97            8.1e+003     0          
     Persistence Time: 2e+003 hr




                    

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