ChemSpider 2D Image | PNRI-299 | C21H15N5O4

PNRI-299

  • Molecular FormulaC21H15N5O4
  • Average mass401.375 Da
  • Monoisotopic mass401.112396 Da
  • ChemSpider ID8494312

More details:

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

1H-[1,2,4]Triazolo[1,2-a]pyridazine-5-carboxamide, 2-(3-cyanophenyl)-2,3,7,8-tetrahydro-1,3,7-trioxo-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2-(3-cyanophenyl)-1,3,7-trioxo-2,3,7,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide [ACD/IUPAC Name]
N-Benzyl-2-(3-cyanophényl)-1,3,7-trioxo-2,3,7,8-tétrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide [French] [ACD/IUPAC Name]
N-Benzyl-2-(3-cyanphenyl)-1,3,7-trioxo-2,3,7,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-carboxamid [German] [ACD/IUPAC Name]
PNRI-299
1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXAMIDE,2-(3-CYANOPHENYL)-2,3,7,8-TETRAHYDRO-1,3,7-TRIOXO-N-(PHENYLMETHYL)-
2-(3-cyanophenyl)-1,3,7-trioxo-N-(phenylmethyl)-8H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
550368-41-7 [RN]
N-(benzyl)-2-(3-cyanophenyl)-1,3,7-triketo-8H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
N-benzyl-2-(3-cyanophenyl)-1,3,6-trioxo-5H-[1,2,4]triazolo[1,2-a]pyridazine-8-carboxamide
More...

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

2WW6I6D1Z1 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      NF-kB MedChem Express HY-15131
      NF-KB; MedChem Express HY-15131
      PNRI-299 is a selective AP-1 transcription inhibitor with IC50 of 20 uM without affecting NF-kappaB transcription (up to 200 uM) or thioredoxin (up to 200 uM). MedChem Express
      PNRI-299 is a selective AP-1 transcription inhibitor with IC50 of 20 uM without affecting NF-kappaB transcription (up to 200 uM) or thioredoxin (up to 200 uM).;IC50 value: 20 uM [1];Target: AP-1 inhibitor;In vitro: PNRI-299 specifically reacts with Ref-1, inhibits AP-1 transcription, and overexpression of the molecular target. Ref-1 attenuates PNRI-299 inhibition of AP-1 transcription. PNRI-299 interacts with the redox nucleophile Cys-65, to aid in the interpretation of structure activity relationships (SARs).;In vivo: Treatment with PNRI-299 significantly decreased the influx of eosinophils, monocytes, and macrophages (no significant reduction of lymphocytes was observed) into the lung interstitium and bronchoalveolar lavage fluid, and airway mucus and edema observed in OVA-treated mice.PNRI-299 reduces the pathophysiological responses seen in this murine model of allergic asthma [1]. PNRI-299 had no effects on the inflammatory changes or lethality induced by I/R injury [2]. MedChem Express HY-15131

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.80
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 49.70
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.64
ACD/KOC (pH 7.4): 49.70
Polar Surface Area: 114 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 88.6±5.0 dyne/cm
Molar Volume: 260.3±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-016  (Modified Grain method)
    Subcooled liquid VP: 2.33E-013 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):  123.6
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36509 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Imides
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.691E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -19.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2085
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1751  (months      )
   Biowin4 (Primary Survey Model) :   3.3915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1218
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9652
 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):  3.11E-011 Pa (2.33E-013 mm Hg)
  Log Koa (Koawin est  ): 20.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E+004 
       Octanol/air (Koa) model:  5.13E+007 
   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 =  37.0959 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.460 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    :  357.2
      Log Koc:  2.553 

 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 = 0.310 (BCF = 2.043)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.908E+017  hours   (2.045E+016 days)
    Half-Life from Model Lake : 5.354E+018  hours   (2.231E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       2.06e-007       6.63         1000       
   Water     38.5            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

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