ChemSpider 2D Image | 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-(4-pyridinyl)guanidine | C19H22ClN5O

2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-(4-pyridinyl)guanidine

  • Molecular FormulaC19H22ClN5O
  • Average mass371.864 Da
  • Monoisotopic mass371.151276 Da
  • ChemSpider ID130648

More details:

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

(E)-N'-[6-(4-chlorophenoxy)hexyl]-N''-cyano-N-(pyridin-4-yl)guanidine
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-(4-pyridinyl)guanidine [ACD/IUPAC Name]
2-[6-(4-Chlorophénoxy)hexyl]-1-cyano-3-(4-pyridinyl)guanidine [French] [ACD/IUPAC Name]
2-[6-(4-Chlorphenoxy)hexyl]-1-cyan-3-(4-pyridinyl)guanidin [German] [ACD/IUPAC Name]
200484-11-3 [RN]
Guanidine, N''-[6-(4-chlorophenoxy)hexyl]-N-cyano-N'-4-pyridinyl- [ACD/Index Name]
(E)-(6-(4-chlorophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine
(E)-N`-[6-(4-CHLOROPHENOXY)HEXYL]-N``-CYANO-N-(PYRIDIN-4-YL)GUANIDINE
(Z)-N-[6-(4-CHLOROPHENOXY)HEXYL]-N`-CYANO-N``-(PYRIDIN-4-YL)GUANIDINE
(Z)-N`-[6-(4-CHLOROPHENOXY)HEXYL]-N-CYANO-N``-(PYRIDIN-4-YL)GUANIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHS-828 [DBID]
CHS 828 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      NAMPT inhibitor TargetMol T1998

    • Bio Activity:

      Antitumor compound. Programmed cell death inducer. Cytotoxic. Antiproliferative. p53 activator. IkappaB kinase inhibitor. NF-kappaB inhibitor. Nampt/visfatin inhibitor. Hello Bio HB3837
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB3837
      Cell signaling/Cytokines & NF-κB/NF-κB Hello Bio HB3837
      GMX1778(CHS-828) is a potent inhibitor of NAD+ biosynthesis enzyme NAMPT with IC50 <25 nM. MedChem Express
      GMX1778(CHS-828) is a potent inhibitor of NAD+ biosynthesis enzyme NAMPT with IC50 <25 nM.;IC50 value: < 25 nM [1];Target: NAMPT inhibitor;In vitro: The phosphoribosyltransferase activity of recombinant NAMPT was sensitive to inhibition by GMX1778 (IC50 < 25 nM) whereas the adenyltransferase activity of recombinant NMNAT1 was not. The Kd of recombinant NAMPT for GMX1778 labeled with a fluorescent tag (GMX1778-Alexa Fluor) was 120 nM. Overexpression of wild-type NAMPT was able to maintain a certain level of NAD+ under conditions of challenge with 3 nM GMX1778, but this effect was lost when cells were exposed to 300 nM GMX1778 [1]. GMX1778 increases intracellular ROS in cancer cells by elevating the superoxide level while decreasing the intracellular NAD(+) level. Notably, GMX1778 treatment does not induce ROS in normal cells. GMX1778-induced ROS can be diminished by adding nicotinic acid (NA) in a NA phosphoribosyltransferase 1 (NAPRT1)-dependent manner [2].;In vivo: A 4-h iv infus MedChem Express HY-10079
      I&kappa;B kinase inhibitor. NF-&kappa;B inhibitor. Hello Bio HB3837
      Metabolic Enzyme/Protease; MedChem Express HY-10079
      Metabolism TargetMol T1998
      Nampt MedChem Express HY-10079
      NAMPT TargetMol T1998

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

Density: 1.2±0.1 g/cm3
Boiling Point: 526.9±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.4±32.3 °C
Index of Refraction: 1.587
Molar Refractivity: 105.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 28.65
ACD/KOC (pH 5.5): 144.22
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 632.96
ACD/KOC (pH 7.4): 3185.79
Polar Surface Area: 82 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 312.8±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-010  (Modified Grain method)
    Subcooled liquid VP: 2.27E-008 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):  0.5128
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -12.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1317
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7635  (months      )
   Biowin4 (Primary Survey Model) :   3.0959  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0217
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3676
 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):  3.03E-006 Pa (2.27E-008 mm Hg)
  Log Koa (Koawin est  ): 17.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  5.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7899 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.06E+005
      Log Koc:  5.025 

 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 = 2.861 (BCF = 725.8)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.392E+011  hours   (9.967E+009 days)
    Half-Life from Model Lake : 2.609E+012  hours   (1.087E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       1.14e-006       8.34         1000       
   Water     7.39            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.62            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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