ChemSpider 2D Image | Maribavir | C15H19Cl2N3O4

Maribavir

  • Molecular FormulaC15H19Cl2N3O4
  • Average mass376.235 Da
  • Monoisotopic mass375.075256 Da
  • ChemSpider ID413807
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1263 W94
1263W94
176161-24-3 [RN]
1H-Benzimidazol-2-amine, 5,6-dichloro-N-(1-methylethyl)-1-β-L-ribofuranosyl- [ACD/Index Name]
5,6-Dichlor-N-isopropyl-1-(β-L-ribofuranosyl)-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
5,6-Dichloro-2-(isopropyl)amino-1-(b-L-ribofuranosyl)benzimidazole
5,6-Dichloro-2-(isopropylamino)-1-β-L-ribofuranosyl-1H-benzimidazole
5,6-Dichloro-N-(1-methylethyl)-1-β-L-ribofuranosyl-1H-benzimidazol-2-amine
5,6-dichloro-N-(propan-2-yl)-1-(β-L-ribofuranosyl)-1H-benzimidazol-2-amine
5,6-Dichloro-N-isopropyl-1-(β-L-ribofuranosyl)-1H-benzimidazol-2-amine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7812 [DBID]
G 1263 [DBID]
GW 1263 [DBID]
AIDS070966 [DBID]
AIDS-070966 [DBID]
GW-1263 [DBID]
VP-41263 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      HCMV inhibitor TargetMol T2162
    • Therapeutical Effect:

      To treat post-transplant cytomegalovirus (CMV) infection/disease that does not respond (with or without genetic mutations that cause resistance) to available antiviral treatment for CMV FDA Livtencity
    • Bio Activity:

      Anti-infection MedChem Express HY-16305
      Anti-infection; MedChem Express HY-16305
      CMV MedChem Express HY-16305
      HCMV TargetMol T2162
      Maribavir (GW257406X; BW1263W94; 1263W94) inhibits HCMV replication is by inhibition of an HCMV encoded protein kinase enzyme called UL97 or pUL97.; IC50 value:; Target: HCMV; in vitro: 1263W94 inhibited viral replication in a dose-dependent manner, with a mean 50% inhibitory concentration (IC50) of 0.12 ? 0.01 ?M compared to a mean IC50 for GCV of 0.53 ? 0.04 ?M, as measured by a multicycle DNA hybridization assay [1]. MedChem Express HY-16305
      Microbiology & Virology TargetMol T2162

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

Density: 1.7±0.1 g/cm3
Boiling Point: 611.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 323.3±34.3 °C
Index of Refraction: 1.703
Molar Refractivity: 86.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.73
ACD/KOC (pH 5.5): 342.42
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.61
ACD/KOC (pH 7.4): 354.54
Polar Surface Area: 100 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 224.0±7.0 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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-016  (Modified Grain method)
    Subcooled liquid VP: 8.48E-014 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):  12.51
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -16.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0987
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2445  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0019
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4373
 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):  1.13E-011 Pa (8.48E-014 mm Hg)
  Log Koa (Koawin est  ): 19.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E+005 
       Octanol/air (Koa) model:  1.29E+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 = 101.0077 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.271 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    :  17.99
      Log Koc:  1.255 

 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 = 0.936 (BCF = 8.628)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.605E+015  hours   (1.085E+014 days)
    Half-Life from Model Lake : 2.842E+016  hours   (1.184E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       5.78e-005       2.54         1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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