ChemSpider 2D Image | (R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione | C22H22N4O4

(R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

  • Molecular FormulaC22H22N4O4
  • Average mass406.435 Da
  • Monoisotopic mass406.164093 Da
  • ChemSpider ID4593009

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
1,2-Ethanedione, 1-[(2R)-4-benzoyl-2-methyl-1-piperazinyl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)- [ACD/Index Name]
1,2-ethanedione, 1-[(2R)-4-benzoyl-2-methyl-1-piperazinyl]-2-(4-methoxy-7H-pyrrolo[2,3-b]pyridin-3-yl)-
1-[(2R)-4-Benzoyl-2-methyl-1-piperazinyl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-ethandion [German] [ACD/IUPAC Name]
1-[(2R)-4-Benzoyl-2-methyl-1-piperazinyl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-ethanedione [ACD/IUPAC Name]
1-[(2R)-4-Benzoyl-2-méthyl-1-pipérazinyl]-2-(4-méthoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-éthanedione [French] [ACD/IUPAC Name]
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-7H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-{4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}ethane-1,2-dione
357263-13-9 [RN]
[357263-13-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BMS-378806 [DBID]
BMS-806 [DBID]
IMN5E6PLUK [DBID]
AIDS171241 [DBID]
AIDS-171241 [DBID]
BMS 378806 [DBID]
BMS-377806 [DBID]
UNII:IMN5E6PLUK [DBID]
UNII-IMN5E6PLUK [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Anti-infection MedChem Express HY-14134
      Anti-infection; MedChem Express HY-14134
      BMS-806 (BMS 378806) is a small molecule gp120/CD4 inhibitor with an IC50 of median 5 nM. MedChem Express http://www.medchemexpress.com/Rimonabant.html, HY-14134
      BMS-806 (BMS 378806) is a small molecule gp120/CD4 inhibitor with an IC50 of median 5 nM. ;IC50 Value: 5 nM;Target: HIVBMS-806 (BMS 378806) was proved to be specific for HIV-1, with no activity against HIV-2 or simian immunodeficiency virus. BMS-806 (BMS 378806) is active against HIV-1 isolates irrespective of chemokine receptor preference. BMS-806 (BMS 378806) binds gp120, and changes in particular gp120 amino acid residues can alter the sensitivity of the virus to BMS-806 (BMS 378806). BMS-806 (BMS 378806) potently inhibited HIV-1 infection regardless of the particular chemokine receptor used. MedChem Express HY-14134
      HIV MedChem Express HY-14134

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.60
ACD/KOC (pH 5.5): 60.94
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.01
ACD/KOC (pH 7.4): 93.79
Polar Surface Area: 96 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 305.9±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-014  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  1175
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8444.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.678E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -20.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2343
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1565  (months      )
   Biowin4 (Primary Survey Model) :   3.7542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0896
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1466
 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):  4.63E-009 Pa (3.47E-011 mm Hg)
  Log Koa (Koawin est  ): 20.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  648 
       Octanol/air (Koa) model:  1.71E+008 
   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 = 256.6883 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.002 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    :  6.269E+004
      Log Koc:  4.797 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.65E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.223E+019  hours   (5.097E+017 days)
    Half-Life from Model Lake : 1.334E+020  hours   (5.56E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.14e-011       1            1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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