ChemSpider 2D Image | WZ811 | C18H18N4

WZ811

  • Molecular FormulaC18H18N4
  • Average mass290.362 Da
  • Monoisotopic mass290.153137 Da
  • ChemSpider ID9740289

More details:

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

1,4-Benzenedimethanamine, N1,N4-di-2-pyridinyl- [ACD/Index Name]
55778-02-4 [RN]
MFCD18086914
N-({4-[(PYRIDIN-2-YLAMINO)METHYL]PHENYL}METHYL)PYRIDIN-2-AMINE
N,N'-(1,4-Phenylendimethylen)di(2-pyridinamin) [German] [ACD/IUPAC Name]
N,N'-(1,4-Phénylènediméthylène)di(2-pyridinamine) [French] [ACD/IUPAC Name]
N,N'-(benzene-1,4-diyldimethanediyl)dipyridin-2-amine
N,N'-[1,4-Phenylenebis(methylene)]di(2-pyridinamine) [ACD/IUPAC Name]
N-[(4-{[(PYRIDIN-2-YL)AMINO]METHYL}PHENYL)METHYL]PYRIDIN-2-AMINE
N1,N4-Di-2-pyridinyl-1,4-benzenedimethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      CXCR antagonist TargetMol T1739

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3951
      Chemokine CXC Receptors Tocris Bioscience 3951
      Chemokine Receptors Tocris Bioscience 3951
      CXCR MedChem Express HY-15478
      CXCR4 TargetMol T1739
      GPCR/G protein MedChem Express HY-15478
      GPCR/G Protein TargetMol T1739
      GPCR/G protein; Immunology/Inflammation; MedChem Express HY-15478
      Potent chemokine receptor type 4 (CXCR4) antagonist (EC50 = 0.3 nM). Inhibits CXCR4/stromal cell-derived factor-1 (SDF-1)-mediated modulation of cAMP in vitro (EC50 = 1.2 nM). Tocris Bioscience 3951
      Potent CXCR2 antagonist Tocris Bioscience 3951
      Potent CXCR4 antagonist Tocris Bioscience 3951
      WZ811 is a novel small molecular and potency CXCR4 antagonist with EC50 of 0.3 nM. MedChem Express
      WZ811 is a novel small molecular and potency CXCR4 antagonist with EC50 of 0.3 nM.; IC50 Value: 0.3 nM(EC50); Target: CXCR4; in vitro: WZ811 efficiently inhibits CXCR4/stromal cell-derived factor-1 (SDF-1)-mediated modulation of cyclic adenosine monophophate (cAMP) levels (EC50 = 1.2 nM) and SDF-1 induced Matrigel invasion (EC50 = 5.2 nM). MedChem Express HY-15478
      WZ811 is a novel small molecular and potency CXCR4 antagonist with EC50 of 0.3 nM.;IC50 Value: 0.3 nM(EC50);Target: CXCR4;In vitro: WZ811 efficiently inhibits CXCR4/stromal cell-derived factor-1 (SDF-1)-mediated modulation of cyclic adenosine monophophate (cAMP) levels (EC50 = 1.2 nM) and SDF-1 induced Matrigel invasion (EC50 = 5.2 nM). ;In vivo: MedChem Express HY-15478

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.1±25.9 °C
Index of Refraction: 1.693
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 4.79
ACD/KOC (pH 5.5): 37.85
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 161.88
ACD/KOC (pH 7.4): 1279.11
Polar Surface Area: 50 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 236.2±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-008  (Modified Grain method)
    Subcooled liquid VP: 1.35E-006 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):  40.11
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.058E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -14.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1673
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8592  (months      )
   Biowin4 (Primary Survey Model) :   3.1746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5469
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4027
 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):  0.00018 Pa (1.35E-006 mm Hg)
  Log Koa (Koawin est  ): 17.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  1.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.376 
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4646 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.473E+005
      Log Koc:  5.393 

 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 = 1.592 (BCF = 39.07)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.756E+013  hours   (1.148E+012 days)
    Half-Life from Model Lake : 3.007E+014  hours   (1.253E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       3.33e-010       6.5          1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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