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Search term: CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc1ccc(Cl)cc1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | NBD-556 | C17H24ClN3O2

NBD-556

  • Molecular FormulaC17H24ClN3O2
  • Average mass337.844 Da
  • Monoisotopic mass337.155701 Da
  • ChemSpider ID1278365

More details:

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

333353-44-9 [RN]
Ethanediamide, N1-(4-chlorophenyl)-N2-(2,2,6,6-tetramethyl-4-piperidinyl)- [ACD/Index Name]
N-(4-Chlorophenyl)-N'-(2,2,6,6-tetramethyl-4-piperidinyl)ethanediamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-N'-(2,2,6,6-tétraméthyl-4-pipéridinyl)éthanediamide [French] [ACD/IUPAC Name]
N'-(4-chlorophenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)oxalamide
N-(4-Chlorphenyl)-N'-(2,2,6,6-tetramethyl-4-piperidinyl)ethandiamid [German] [ACD/IUPAC Name]
NBD-556
[333353-44-9] [RN]
More...

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

AIDS314102 [DBID]
AIDS-314102 [DBID]
BAS 00791449 [DBID]
BIM-0034951.P001 [DBID]
CBMicro_035139 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Anti-infection MedChem Express HY-76648
      Anti-infection; MedChem Express HY-76648
      Antivirals Tocris Bioscience 5811
      CD4 mimetic (IC50 values are in low micromolar range, dependent on cell type and HIV strain). Recognizes and induces structural changes in HIV-1 envelope protein gp120, analogous to CD4 binding. Inhibits HIV-1 cell entry in CXCR4 and CCR5 expressing cell lines, by blocking virus-cell and cell-cell fusion. Tocris Bioscience 5811
      CD4 mimetic; blocks HIV-1 cell entry Tocris Bioscience 5811
      HIV MedChem Express HY-76648
      NBD-556 is small molecule mimetic of CD4, NBD-556 recognizes the HIV-1 envelope protein gp120 and induces restructuring of gp120 analogous to CD4 binding.; IC50 Value: ; Target: HIV; NBD-556 N-phenyl-N?-(2,2,6,6-tetramethyl-piperidin-4-yl)-oxalamide analogs as a novel class of human immunodeficiency virus type 1 (HIV-1) entry inhibitors that block the gp120?CD4 interaction. MedChem Express HY-76648
      Other Pharmacology Tocris Bioscience 5811

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.566
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.07
Polar Surface Area: 70 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 280.9±5.0 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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
    Subcooled liquid VP: 2.36E-009 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):  53.84
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19854 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -12.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6106
   Biowin2 (Non-Linear Model)     :   0.3190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7377  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2214
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0937
 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):  3.15E-007 Pa (2.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53 
       Octanol/air (Koa) model:  185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.4837 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  489.6
      Log Koc:  2.690 

 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 = 1.224 (BCF = 16.76)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+011  hours   (4.353E+009 days)
    Half-Life from Model Lake :  1.14E+012  hours   (4.749E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.73e-005       2.66         1000       
   Water     12.3            4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 4.7e+003 hr

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