ChemSpider 2D Image | Tivantinib | C23H19N3O2

Tivantinib

  • Molecular FormulaC23H19N3O2
  • Average mass369.416 Da
  • Monoisotopic mass369.147736 Da
  • ChemSpider ID9669218
  • defined stereocentres - 2 of 2 defined stereocentres


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Featured data source



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(3R,4R)-3-(5,6-Dihydro-4H-pyrrolo[3,2,1-ij]chinolin-1-yl)-4-(1H-indol-3-yl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
(3R,4R)-3-(5,6-Dihydro-4H-pyrrolo[3,2,1-ij]chinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidin-2,5-dion
(3R,4R)-3-(5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinoléin-1-yl)-4-(1H-indol-3-yl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
(3R,4R)-3-(5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
(3R,4R)-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)-, (3R,4R)- [ACD/Index Name]
905854-02-6 [RN]
9326
ARQ 197
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-44642]
    • Safety:

      20/21/22 Novochemy [NC-44642]
      20/21/36/37/39 Novochemy [NC-44642]
      5 Axon Medchem 1838
      GHS07; GHS09 Novochemy [NC-44642]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1838
      H332; H403 Novochemy [NC-44642]
      no pictogram Axon Medchem 1838
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1838
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-44642]
      R52/1843 Novochemy [NC-44642]
      Warning Novochemy [NC-44642]
      Warning Axon Medchem 1838
    • Bio Activity:

      c-Met/HGFR MedChem Express HY-50686
      Protein Tyrosine Kinase/RTK MedChem Express HY-50686
      Protein Tyrosine Kinase/RTK; MedChem Express HY-50686
      Tivantinib (ARQ 197) is the first non-ATP-competitive c-Met inhibitor with Ki of 0.355 ?M, little activity to Ron, and no inhibition to EGFR, InsR, PDGFR? or FGFR1/4.; IC50 value: 0.355 ?M(Ki); Target: c-Met; in vitro: ARQ-197 has been shown to prevent HGF/c-met induced cellular responses in vitro. MedChem Express HY-50686

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

Density: 1.5±0.1 g/cm3
Boiling Point: 716.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 386.8±32.9 °C
Index of Refraction: 1.797
Molar Refractivity: 105.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 238.36
ACD/KOC (pH 5.5): 1750.70
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 235.61
ACD/KOC (pH 7.4): 1730.49
Polar Surface Area: 67 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 64.7±7.0 dyne/cm
Molar Volume: 246.3±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-016  (Modified Grain method)
    Subcooled liquid VP: 3.41E-013 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):  2.361
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.888E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -13.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4211
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0531  (months      )
   Biowin4 (Primary Survey Model) :   2.9582  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3440
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4120
 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):  4.55E-011 Pa (3.41E-013 mm Hg)
  Log Koa (Koawin est  ): 17.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E+004 
       Octanol/air (Koa) model:  1.51E+005 
   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 = 416.2468 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.501 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.577500 E-17 cm3/molecule-sec
      Half-Life =     0.174 Days (at 7E11 mol/cm3)
      Half-Life =      4.182 Hrs
   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    :  5.089E+005
      Log Koc:  5.707 

 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 = 2.276 (BCF = 189)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.828E+012  hours   (1.595E+011 days)
    Half-Life from Model Lake : 4.176E+013  hours   (1.74E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.0053          0.538        1000       
   Water     10.4            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  2.26            1.3e+004     0          
     Persistence Time: 2.3e+003 hr




                    

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