ChemSpider 2D Image | Pritelivir | C18H18N4O3S2

Pritelivir

  • Molecular FormulaC18H18N4O3S2
  • Average mass402.491 Da
  • Monoisotopic mass402.082031 Da
  • ChemSpider ID430613

More details:






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

Pritelivir [INN]
348086-71-5 [RN]
9547
BAY 57-1293 [Wiki]
Benzeneacetamide, N-[5-(aminosulfonyl)-4-methyl-2-thiazolyl]-N-methyl-4-(2-pyridinyl)- [ACD/Index Name]
N-Methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-[4-(2-pyridinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-Methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-[4-(2-pyridinyl)phenyl]acetamide [ACD/IUPAC Name]
N-Méthyl-N-(4-méthyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-[4-(2-pyridinyl)phényl]acétamide [French] [ACD/IUPAC Name]
pritelivir [Spanish] [INN]
pritélivir [French] [INN]
More...

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

07HQ1TJ4JE [DBID]
UNII-07HQ1TJ4JE [DBID]
AIDS121096 [DBID]
AIDS-121096 [DBID]
UNII:07HQ1TJ4JE [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2266
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2266
      no pictogram Axon Medchem 2266
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2266
      Warning Axon Medchem 2266
    • Target Organs:

      Antiviral TargetMol T2504
    • Bio Activity:

      Anti-infection MedChem Express HY-15303
      Anti-infection; MedChem Express HY-15303
      BAY 57-1293 represents a new class of potent inhibitors of herpes simplex virus (HSV) that target the virus helicase primase complex.; IC50 Value: 20 nM (HSV-1) [1]; Target: HSV; in vitro: BAY 57-1293 is nearly two orders of magnitude more potent than acyclovirin vitro and the superiority was even more prominent when the viral load was increased (BAY 57-1293 IC50 = 12 nM, 20 nM and 50 nM; acyclovir IC50 = 1uM, 3M and 10?50 uM at a multiplicity of infection (m.o.i.) of 0.0025, 0.02 and 0.2, respectively). MedChem Express HY-15303
      helicase primase TargetMol T2504
      HSV MedChem Express HY-15303
      Microbiology & Virology TargetMol T2504

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

Density: 1.4±0.1 g/cm3
Boiling Point: 639.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.5±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 104.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.65
ACD/KOC (pH 5.5): 158.31
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.48
ACD/KOC (pH 7.4): 173.37
Polar Surface Area: 143 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 288.2±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-013  (Modified Grain method)
    Subcooled liquid VP: 7.12E-011 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):  11.89
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  528.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.641E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -17.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7209
   Biowin2 (Non-Linear Model)     :   0.3777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8916  (months      )
   Biowin4 (Primary Survey Model) :   3.3167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3402
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4273
 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):  9.49E-009 Pa (7.12E-011 mm Hg)
  Log Koa (Koawin est  ): 20.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  316 
       Octanol/air (Koa) model:  6E+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 =   7.5637 E-12 cm3/molecule-sec
      Half-Life =     1.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.194E+004
      Log Koc:  4.792 

 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 = 1.460 (BCF = 28.83)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.861E+016  hours   (7.756E+014 days)
    Half-Life from Model Lake : 2.031E+017  hours   (8.461E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       7.41e-009       33.9         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form