ChemSpider 2D Image | Navarixin anhydrous | C21H23N3O5

Navarixin anhydrous

  • Molecular FormulaC21H23N3O5
  • Average mass397.424 Da
  • Monoisotopic mass397.163757 Da
  • ChemSpider ID8041245

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Navarixin anhydrous
2-Hydroxy-N,N-dimethyl-3-[(2-{[(1R)-1-(5-methyl-2-furyl)propyl]amino}-3,4-dioxo-1-cyclobuten-1-yl)amino]benzamid [German] [ACD/IUPAC Name]
2-Hydroxy-N,N-dimethyl-3-[(2-{[(1R)-1-(5-methyl-2-furyl)propyl]amino}-3,4-dioxo-1-cyclobuten-1-yl)amino]benzamide [ACD/IUPAC Name]
2-Hydroxy-N,N-diméthyl-3-[(2-{[(1R)-1-(5-méthyl-2-furyl)propyl]amino}-3,4-dioxo-1-cyclobutén-1-yl)amino]benzamide [French] [ACD/IUPAC Name]
2-hydroxy-N,N-dimethyl-3-[(2-{[(1R)-1-(5-methylfuran-2-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]benzamide
473727-83-2 [RN]
Benzamide, 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methyl-2-furanyl)propyl]amino]-3,4-dioxo-1-cyclobuten-1-yl]amino]- [ACD/Index Name]
Navarixin [INN] [USAN]
Navarixina [Spanish] [INN]
Navarixine [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SCH 527123 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CXCR MedChem Express HY-10198
      GPCR/G protein MedChem Express HY-10198
      GPCR/G protein; Immunology/Inflammation; MedChem Express HY-10198
      SCH-527123 is a potent antagonist of both CXCR1 and CXCR2 with IC50 of 42 nM and 3 nM, respectively. MedChem Express
      SCH-527123 is a potent antagonist of both CXCR1 and CXCR2 with IC50 of 42 nM and 3 nM, respectively.; IC50 value: 42 nM (CXCR1); 3 nM (CXCR2) [1]; Target: CXCR1/2; in vitro: Sch527123 inhibits chemokine binding to CXCR1 and CXCR2 receptors in an insurmountable manner and is categorized as an allosteric antagonist. MedChem Express HY-10198
      SCH-527123 is a potent antagonist of both CXCR1 and CXCR2 with IC50 of 42 nM and 3 nM, respectively.;IC50 value: 42 nM (CXCR1); 3 nM (CXCR2) [1];Target: CXCR1/2;In vitro: Sch527123 inhibits chemokine binding to CXCR1 and CXCR2 receptors in an insurmountable manner and is categorized as an allosteric antagonist. Sch527123 inhibits neutrophil chemotaxis and myeloperoxidase release in response to CXCL1 and CXCL8 but has no effect on the response of these cells to C5a or formyl-methionyl-leucyl-phenylalanine. Sch527123 binding to CXCR1 and CXCR2 is both saturable and reversible. Sch527123 binds to CXCR1 with good affinity (Kd = 3.9 nM), the compound is CXCR2-selective (Kd = 0.049 nM) [1]. Sch527123 bound with high affinity to the CXCR2 receptors of mouse (Kd = 0.20 nM), rat (Kd = 0.20 nM), and cynomolgus monkey (Kd = 0.08 nM) and is a potent antagonist of CXCR2-mediated chemotaxis (IC50 ~3?6 nM). In contrast, Sch527123 bound to cynomolgus CXCR1 with lesser affinity (Kd = 41 nM) and wea MedChem Express HY-10198

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

Density: 1.3±0.1 g/cm3
Boiling Point: 548.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 285.6±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 105.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.05
ACD/KOC (pH 5.5): 241.95
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 10.10
ACD/KOC (pH 7.4): 162.38
Polar Surface Area: 112 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 295.2±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-013  (Modified Grain method)
    Subcooled liquid VP: 2.67E-011 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):  29.27
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6583.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -18.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8590
   Biowin2 (Non-Linear Model)     :   0.6781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1377  (months      )
   Biowin4 (Primary Survey Model) :   3.3858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2803
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7802
 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):  3.56E-009 Pa (2.67E-011 mm Hg)
  Log Koa (Koawin est  ): 20.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  843 
       Octanol/air (Koa) model:  7.31E+007 
   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 = 284.7553 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.045 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.351E+004
      Log Koc:  4.131 

 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 = 1.135 (BCF = 13.66)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.925E+016  hours   (2.469E+015 days)
    Half-Life from Model Lake : 6.463E+017  hours   (2.693E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       6.61e-009       0.896        1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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