ChemSpider 2D Image | Daporinad | C24H29N3O2

Daporinad

  • Molecular FormulaC24H29N3O2
  • Average mass391.506 Da
  • Monoisotopic mass391.225983 Da
  • ChemSpider ID5290535
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-[4-(1-Benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[4-(1-Benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)acrylamide [ACD/IUPAC Name]
(2E)-N-[4-(1-Benzoyl-4-pipéridinyl)butyl]-3-(3-pyridinyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-, (2E)- [ACD/Index Name]
658084-64-1 [RN]
8912
daporinad [French] [INN]
daporinad [Spanish] [INN]
Daporinad [INN]
daporinadum [Latin] [INN]
More...

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

FK-866 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem [1279]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem [1279]
      no pictogram Axon Medchem [1279]
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem [1279]
      Warning Axon Medchem [1279]
    • Target Organs:

      Transferase inhibitor TargetMol T2644
    • Bio Activity:

      FK866(APO866;Daporinad) effectively inhibits nicotinamide phosphoribosyltransferase (NMPRTase) with IC50 of 0.09 nM. MedChem Express http://www.medchemexpress.com/elacridar-hydrochloride.html, HY-50876
      FK866(APO866;Daporinad) effectively inhibits nicotinamide phosphoribosyltransferase (NMPRTase) with IC50 of 0.09 nM. ;IC50 value: 0.09 nM;Target: NMPRTaseFK866 inhibits nicotinamide phosphoribosyltransferase (NMPRTase), a key enzyme involved in nicotinamide adenine dinucleotide (NAD) biosynthesis from the natural precursor nicotinamide. FK866 triggered cytotoxicity in multiple myeloma (MM) cell lines and patient MM cells, but not normal donor as well as MM patients PBMCs. Importantly, FK866 in a dose-dependent fashion triggered cytotoxicity in MM cells resistant to conventional and novel anti-MM therapies and overcomes the protective effects of cytokines (IL-6, IGF-1) and bone marrow stromal cells. FK866 demonstrated significant anti-MM activity in a xenograft-murine MM model, associated with down-regulation of ERK1/2 phosphorylation and proteolytic cleavage of LC3 in tumor cells. MedChem Express HY-50876
      Metabolic Enzyme/Protease; MedChem Express HY-50876
      Metabolism TargetMol T2644
      Nampt MedChem Express HY-50876
      NMPRTase TargetMol T2644
      Others MedChem Express HY-50876

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

Density: 1.1±0.1 g/cm3
Boiling Point: 629.9±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 334.8±30.4 °C
Index of Refraction: 1.589
Molar Refractivity: 116.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 106.78
ACD/KOC (pH 5.5): 974.63
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.93
ACD/KOC (pH 7.4): 1012.53
Polar Surface Area: 62 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 346.1±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-013  (Modified Grain method)
    Subcooled liquid VP: 1.65E-010 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):  5.83
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.789E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -13.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9550
   Biowin2 (Non-Linear Model)     :   0.9522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0334  (months      )
   Biowin4 (Primary Survey Model) :   3.6799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1425
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7830
 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):  2.2E-008 Pa (1.65E-010 mm Hg)
  Log Koa (Koawin est  ): 16.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  1.91E+004 
   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 =  67.1711 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.8311 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.911 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.838 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  6.321E+005
      Log Koc:  5.801 

 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 = 1.800 (BCF = 63.11)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.072E+012  hours   (8.635E+010 days)
    Half-Life from Model Lake : 2.261E+013  hours   (9.42E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       2.54e-005       3.33         1000       
   Water     9.78            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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