PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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


More details:



Featured data source



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

(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
More...

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




                    

Click to predict properties on the Chemicalize site






Advertisement