ChemSpider 2D Image | BMS-707035 | C17H19FN4O5S

BMS-707035

  • Molecular FormulaC17H19FN4O5S
  • Average mass410.420 Da
  • Monoisotopic mass410.106018 Da
  • ChemSpider ID10639881

More details:

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

2-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorbenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydro-4-pyrimidincarboxamid [German] [ACD/IUPAC Name]
2-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydro-4-pyrimidinecarboxamide [ACD/IUPAC Name]
2-(1,1-Dioxydo-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-5-hydroxy-1-méthyl-6-oxo-1,6-dihydro-4-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
4-Pyrimidinecarboxamide, N-[(4-fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-6-oxo-2-(tetrahydro-1,1-dioxido-2H-1,2-thiazin-2-yl)- [ACD/Index Name]
729607-74-3 [RN]
BMS-707035
[729607-74-3] [RN]
2-(1,1-dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
2-(1,1-DIOXO-1??,2-THIAZINAN-2-YL)-N-[(4-FLUOROPHENYL)METHYL]-5-HYDROXY-1-METHYL-6-OXOPYRIMIDINE-4-CARBOXAMIDE
2-(1,1-dioxo-1λ6,2-thiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7PR4P7YOKT [DBID]
UNII:7PR4P7YOKT [DBID]
UNII-7PR4P7YOKT [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Anti-infection MedChem Express HY-13269
      Anti-infection; Metabolism/Protease; MedChem Express HY-13269
      BMS-707035 is an HIV-1 integrase (IN) inhibitor with an IC50 value of 15 nM. MedChem Express HY-13269
      BMS-707035 is an HIV-1 integrase (IN) inhibitor with an IC50 value of 15 nM. ;IC50 Value: 15 nM;Target: HIV IntegraseBMS-707035 was scheduled to be evaluated in a Phase II study to assess the antiretroviral activity, safety, pharmacodynamics, and pharmacokinetics in 50 HIV-infected subjects using a 10-day randomized, double-blind, placebo-controlled, ascending multiple-dose study design. MedChem Express HY-13269
      HIV MedChem Express HY-13269
      HIV HIV Integrase MedChem Express HY-13269

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 99.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.04
ACD/LogD (pH 5.5): -2.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 265.8±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-018  (Modified Grain method)
    Subcooled liquid VP: 1.56E-015 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):  178.5
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7284e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.657E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -14.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3212
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9368  (months      )
   Biowin4 (Primary Survey Model) :   3.8094  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0206
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1156
 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):  2.08E-013 Pa (1.56E-015 mm Hg)
  Log Koa (Koawin est  ): 15.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+007 
       Octanol/air (Koa) model:  1.3E+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 =  58.5586 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.192 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  957.3
      Log Koc:  2.981 

 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 = 0.355 (BCF = 2.263)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.098E+013  hours   (4.576E+011 days)
    Half-Life from Model Lake : 1.198E+014  hours   (4.992E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.155           4.27         1000       
   Water     42              1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 972 hr

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