ChemSpider 2D Image | Amuvatinib | C23H21N5O3S

Amuvatinib

  • Molecular FormulaC23H21N5O3S
  • Average mass447.509 Da
  • Monoisotopic mass447.136505 Da
  • ChemSpider ID9457280

More details:






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

1-Piperazinecarbothioamide, N-(1,3-benzodioxol-5-ylmethyl)-4-(benzofuro[3,2-d]pyrimidin-4-yl)- [ACD/Index Name]
850879-09-3 [RN]
9278
Amuvatinib [INN] [USAN]
Amuvatinib [Spanish] [INN]
Amuvatinib [French] [INN]
Amuvatinibum [Latin] [INN]
N-(1,3-Benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HPK56 [DBID]
MP470 [DBID]
MP-470 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2368
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2368
      no pictogram Axon Medchem 2368
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2368
      Warning Axon Medchem 2368
    • Target Organs:

      c-Kit inhibitor; PDGFR inhibitor; FLT3 inhibitor TargetMol T2516
    • Bio Activity:

      Amuvatinib (MP-470) is a potent and multi-targeted inhibitor of c-Kit, PDGFR? and Flt3 with IC50 of 10 nM, 40 nM and 81 nM, respectively.; IC50 Value: 10 nM(c-KitD816H); 40 nM(PDGFR?V561D); 81 nM(Flt3D835Y) [1]; Target: c-Kit; PDGFR?; FLT3; in vitro: The hydrochloride salt of MP-470 also inhibits several mutants of c-Kit, including c-KitD816V, c-KitD816H, c-KitV560G, and c-KitV654A, as well as a Flt3 mutant (Flt3D835Y) and two PDGFR? mutants (PDGFR?V561D and PDGFR?D842V), with IC50 of 10 nM to 8.4 ?M. MedChem Express HY-10206
      c-Kit MedChem Express HY-10206
      c-Kit FLT3 PDGFR MedChem Express HY-10206
      c-Kit;PDGFR??;FLT3 TargetMol T2516
      Protein Tyrosine Kinase/RTK MedChem Express HY-10206
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10206
      Tyrosine Kinase/Adaptors TargetMol T2516

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

Density: 1.4±0.1 g/cm3
Boiling Point: 649.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.6±34.3 °C
Index of Refraction: 1.739
Molar Refractivity: 124.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 102.70
ACD/KOC (pH 5.5): 923.88
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.60
ACD/KOC (pH 7.4): 1048.89
Polar Surface Area: 108 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 77.4±3.0 dyne/cm
Molar Volume: 310.1±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-013  (Modified Grain method)
    Subcooled liquid VP: 5.16E-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):  27.03
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.228 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.854E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -14.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0234
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8258  (months      )
   Biowin4 (Primary Survey Model) :   3.1772  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1715
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4149
 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):  6.88E-009 Pa (5.16E-011 mm Hg)
  Log Koa (Koawin est  ): 16.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  436 
       Octanol/air (Koa) model:  7.4E+003 
   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 = 458.3923 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.800 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 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    :  622.1
      Log Koc:  2.794 

 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 = 0.792 (BCF = 6.198)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.752E+013  hours   (7.299E+011 days)
    Half-Life from Model Lake : 1.911E+014  hours   (7.963E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       1.63e-005       0.468        1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr




                    

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