ChemSpider 2D Image | RSV604 | C22H17FN4O2

RSV604

  • Molecular FormulaC22H17FN4O2
  • Average mass388.394 Da
  • Monoisotopic mass388.133545 Da
  • ChemSpider ID4442963
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(S)-1-(2-Fluorophenyl)-3-(2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-urea
1-(2-Fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea [ACD/IUPAC Name]
1-(2-Fluorophényl)-3-[(3S)-2-oxo-5-phényl-2,3-dihydro-1H-1,4-benzodiazépin-3-yl]urée [French] [ACD/IUPAC Name]
1-(2-Fluorphenyl)-3-[(3S)-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]harnstoff [German] [ACD/IUPAC Name]
676128-63-5 [RN]
MFCD28963952
RSV604
RSV-604
Urea, N-[(3S)-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(2-fluorophenyl)- [ACD/Index Name]
(S)-1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-2,3-dihydro-1Hbenzo[e][1,4]-diazepin-3-yl)-urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A-60444 [DBID]
AIDS303540 [DBID]
AIDS-303540 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Anti-infection MedChem Express HY-12993
      Anti-infection; MedChem Express HY-12993
      RSV MedChem Express HY-12993
      RSV604 is a novel inhibitor of respiratory syncytial virus replication(EC50=0.86 uM); a putative RSV nucleoprotein(N) inhibitor in phase 2 clinical trials. MedChem Express
      RSV604 is a novel inhibitor of respiratory syncytial virus replication(EC50=0.86 uM); a putative RSV nucleoprotein(N) inhibitor in phase 2 clinical trials.; IC50 value: 0.86 uM(EC50) [1]; Target: RSV inhibitor; RSV604, a novel benzodiazepine with submicromolar anti-RSV activity. MedChem Express HY-12993
      RSV604 is a novel inhibitor of respiratory syncytial virus replication(EC50=0.86 uM); a putative RSV nucleoprotein(N) inhibitor in phase 2 clinical trials.;IC50 value: 0.86 uM(EC50) [1];Target: RSV inhibitorRSV604, a novel benzodiazepine with submicromolar anti-RSV activity. It proved to be equipotent against all clinical isolates tested of both the A and B subtypes of the virus. The compound has a low rate of in vitro resistance development. Sequencing revealed that the resistant virus had mutations within the nucleocapsid protein. This is a novel mechanism of action for anti-RSV compounds. In a three-dimensional human airway epithelial cell model, RSV604 was able to pass from the basolateral side of the epithelium effectively to inhibit virus replication after mucosal inoculation. RSV604, which is currently in phase II clinical trials, represents the first in a new class of RSV inhibitors and may have significant potential for the effective treatment of RSV disease. MedChem Express HY-12993

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

Density: 1.3±0.1 g/cm3
Boiling Point: 575.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.6±30.1 °C
Index of Refraction: 1.667
Molar Refractivity: 107.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.03
ACD/KOC (pH 5.5): 1199.05
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.67
ACD/KOC (pH 7.4): 1204.44
Polar Surface Area: 83 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 288.8±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-014  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  18.04
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023995 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -13.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0909
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9017  (months      )
   Biowin4 (Primary Survey Model) :   3.5111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1801
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7148
 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):  2.51E-009 Pa (1.88E-011 mm Hg)
  Log Koa (Koawin est  ): 16.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+003 
       Octanol/air (Koa) model:  5.53E+003 
   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 =  40.5555 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.165 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    :  3.115E+005
      Log Koc:  5.494 

 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 = 1.375 (BCF = 23.72)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.169E+012  hours   (9.037E+010 days)
    Half-Life from Model Lake : 2.366E+013  hours   (9.859E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.000257        6.33         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr




                    

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