ChemSpider 2D Image | Galidesivir | C11H15N5O3

Galidesivir

  • Molecular FormulaC11H15N5O3
  • Average mass265.268 Da
  • Monoisotopic mass265.117493 Da
  • ChemSpider ID8620968
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

Galidesivir [INN]
(2S,3S,4R,5R)-2-(4-amino- 5H-pyrrolo[3,2-d]pyrimidin- 7-yl)-5-(hydroxymethyl) pyrrolidine-3,4-diol
(2S,3S,4R,5R)-2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-pyrrolidindiol [German] [ACD/IUPAC Name]
(2S,3S,4R,5R)-2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-pyrrolidinediol [ACD/IUPAC Name]
(2S,3S,4R,5R)-2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxyméthyl)-3,4-pyrrolidinediol [French] [ACD/IUPAC Name]
10284
222631-44-9 [RN]
249503-25-1 [RN]
3,4-Pyrrolidinediol, 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-, (2S,3S,4R,5R)- [ACD/Index Name]
BCX4430 [Wiki]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Anti-infection MedChem Express HY-18649A
      Anti-infection; MedChem Express HY-18649A
      BCX4430 freebase(Immucillin-A) is a viral RNA-dependent RNA polymerase (RdRp) inhibitor; demonstrated broad-spectrum activity in multiple viruses and a favorable preliminary preclinical safety profile . MedChem Express
      BCX4430 freebase(Immucillin-A) is a viral RNA-dependent RNA polymerase (RdRp) inhibitor; demonstrated broad-spectrum activity in multiple viruses and a favorable preliminary preclinical safety profile.; IC50 value:; Target: RdRp inhibitor; BCX4430, a novel synthetic adenosine analogue, inhibits infection of distinct filoviruses in human cells. MedChem Express HY-18649A
      BCX4430 freebase(Immucillin-A) is a viral RNA-dependent RNA polymerase (RdRp) inhibitor; demonstrated broad-spectrum activity in multiple viruses and a favorable preliminary preclinical safety profile.;IC50 value:;Target: RdRp inhibitorBCX4430, a novel synthetic adenosine analogue, inhibits infection of distinct filoviruses in human cells. Interfering with the replication process is a well-established antiviral strategy that has been successfully exploited in developing such life-saving drugs as the nucleoside inhibitors of HIV and acyclovir for herpes simplex complex. BCX4430 may be suitable for administration by intravenous (IV), intramuscular (IM), and oral (PO) routes. MedChem Express HY-18649A
      Filovirus MedChem Express HY-18649A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 661.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 353.7±31.5 °C
Index of Refraction: 1.782
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -3.03
ACD/LogD (pH 5.5): -4.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.02
Polar Surface Area: 140 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 103.2±3.0 dyne/cm
Molar Volume: 162.6±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) =  -2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-014  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  1e+006
       log Kow used: -2.58 (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:
       Aliphatic Amines
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.654E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.58  (KowWin est)
  Log Kaw used:  -22.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0175
   Biowin2 (Non-Linear Model)     :   0.8579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9824  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7883  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3754
   Biowin6 (MITI Non-Linear Model):   0.0436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1204
 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):  3.07E-010 Pa (2.3E-012 mm Hg)
  Log Koa (Koawin est  ): 19.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E+003 
       Octanol/air (Koa) model:  7.41E+006 
   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 = 312.2617 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.662 Min
   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    :  16.83
      Log Koc:  1.226 

 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: -2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.477E+020  hours   (1.865E+019 days)
    Half-Life from Model Lake : 4.884E+021  hours   (2.035E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.89e-011       0.822        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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