ChemSpider 2D Image | KX1-004 | C16H13FN2O2

KX1-004

  • Molecular FormulaC16H13FN2O2
  • Average mass284.285 Da
  • Monoisotopic mass284.096100 Da
  • ChemSpider ID19725264

More details:

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

1H-Indole-2-carboxamide, 5-fluoro-N-[(3-hydroxyphenyl)methyl]- [ACD/Index Name]
518058-84-9 [RN]
5-Fluor-N-(3-hydroxybenzyl)-1H-indol-2-carboxamid [German] [ACD/IUPAC Name]
5-Fluoro-N-(3-hydroxybenzyl)-1H-indole-2-carboxamide [ACD/IUPAC Name]
5-Fluoro-N-(3-hydroxybenzyl)-1H-indole-2-carboxamide [French] [ACD/IUPAC Name]
5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide
KX1-004
[518058-84-9] [RN]
4-phenylpyrimidin-2-amine
4-phenylpyrimidin-2-amine;2-Amino-4-phenylpyrimidine
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Src inhibitor TargetMol T1812

    • Bio Activity:

      KX1-004 is a potent small molecule inhibitor of Src-PTK as a potential protective drug for NIHL.; IC50 value:; Target: Src-PTK inhibitor; KX1-004, KX1-005 and KX1-174 as potential protective drugs for NIHL. MedChem Express HY-18237
      KX1-004 is a potent small molecule inhibitor of Src-PTK as a potential protective drug for NIHL.;IC50 value:;Target: Src-PTK inhibitorKX1-004, KX1-005 and KX1-174 as potential protective drugs for NIHL. Chinchillas were used as subjects. A 30 microl drop of one of the Src inhibitors was placed on the round window membrane of the anesthetized chinchilla; the vehicle (DMSO and buffered saline) alone was placed on the other ear. After the drug application, the middle ear was sutured and the subjects were exposed to noise. Hearing was measured before and several times after the noise exposure and treatment using evoked responses. At 20 days post-exposure, the animals were anesthetized their cochleae extracted and cochleograms were constructed. All three Src inhibitors provided protection from a 4 h, 4 kHz octave band noise at 106 dB. The most effective drug, KX1-004 was further evaluated by repeating the exposure with different doses, as well as, substituting an impulse noise exposure MedChem Express HY-18237
      Protein Tyrosine Kinase/RTK MedChem Express HY-18237
      Protein Tyrosine Kinase/RTK; MedChem Express HY-18237
      Src MedChem Express HY-18237
      Src-PTK TargetMol T1812
      Tyrosine Kinase/Adaptors TargetMol T1812

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

Density: 1.4±0.1 g/cm3
Boiling Point: 628.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 333.7±30.1 °C
Index of Refraction: 1.689
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.81
ACD/KOC (pH 5.5): 1139.45
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.24
ACD/KOC (pH 7.4): 1134.50
Polar Surface Area: 65 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 205.6±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-011  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  81.42
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  808.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -15.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1282
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1662  (months      )
   Biowin4 (Primary Survey Model) :   3.6962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0847
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4218
 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):  3.45E-007 Pa (2.59E-009 mm Hg)
  Log Koa (Koawin est  ): 18.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69 
       Octanol/air (Koa) model:  1.67E+006 
   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 = 154.3540 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.755E+004
      Log Koc:  4.677 

 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 = 1.869 (BCF = 73.98)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+014  hours   (5.246E+012 days)
    Half-Life from Model Lake : 1.374E+015  hours   (5.723E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.86e-008       1.66         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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