ChemSpider 2D Image | Temsavir | C24H23N7O4

Temsavir

  • Molecular FormulaC24H23N7O4
  • Average mass473.484 Da
  • Monoisotopic mass473.181152 Da
  • ChemSpider ID9492405

More details:

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

1-(4-Benzoyl-1-piperazinyl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-1,2-ethandion [German] [ACD/IUPAC Name]
1-(4-Benzoyl-1-piperazinyl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-1,2-ethanedione [ACD/IUPAC Name]
1-(4-Benzoyl-1-pipérazinyl)-2-[4-méthoxy-7-(3-méthyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-1,2-éthanedione [French] [ACD/IUPAC Name]
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]- [ACD/Index Name]
4B6J53W8N3
701213-36-7 [RN]
BMS 626529
Piperazine, 1-benzoyl-4-[2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-1,2-dioxoethyl]-
temsavir [Spanish] [INN]
More...

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

9941 [DBID]
BMS-626529 [DBID]
GSK2616713 [DBID]
AIDS345401 [DBID]
AIDS-345401 [DBID]
BMS-663068 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Anti-infection MedChem Express HY-15440
      Anti-infection; MedChem Express HY-15440
      BMS-626529 is a novel small-molecule attachment inhibitor that targets HIV-1 gp120 and prevents its binding to CD4+ T-cells. MedChem Express
      BMS-626529 is a novel small-molecule attachment inhibitor that targets HIV-1 gp120 and prevents its binding to CD4+ T-cells.; IC50 Value: ; Target: HIV; BMS-626529 is a member of the new drug class of HIV-1 attachment inhibitors currently in development. MedChem Express HY-15440
      BMS-626529 is a novel small-molecule attachment inhibitor that targets HIV-1 gp120 and prevents its binding to CD4+ T-cells.;IC50 Value: ;Target: HIVBMS-626529 is a member of the new drug class of HIV-1 attachment inhibitors currently in development. BMS-663068 is the phosphonooxymethyl prodrug of BMS-626529, a novel small-molecule attachment inhibitor that targets HIV-1 gp120 and prevents its binding to CD4(+) T cells. The activity of BMS-626529 is virus dependent, due to heterogeneity within gp120. Research result suggest that BMS-626529 should be active against the majority of HIV-1 viruses and support the continued clinical development of the compound. MedChem Express HY-15440
      HIV MedChem Express HY-15440

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

Density: 1.5±0.1 g/cm3
Boiling Point: 787.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.6±3.0 kJ/mol
Flash Point: 430.1±35.7 °C
Index of Refraction: 1.722
Molar Refractivity: 128.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.49
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 35.34
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 35.35
Polar Surface Area: 126 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 323.7±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-017  (Modified Grain method)
    Subcooled liquid VP: 9.8E-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):  118.5
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.270E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -26.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2571
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9334  (months      )
   Biowin4 (Primary Survey Model) :   3.5889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0615
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5983
 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):  1.31E-011 Pa (9.8E-014 mm Hg)
  Log Koa (Koawin est  ): 26.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+005 
       Octanol/air (Koa) model:  2.76E+013 
   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 = 251.8448 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 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    :  1.284E+006
      Log Koc:  6.109 

 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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.541E+025  hours   (6.419E+023 days)
    Half-Life from Model Lake : 1.681E+026  hours   (7.002E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.11e-014       1.02         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement