ChemSpider 2D Image | Masitinib | C28H30N6OS

Masitinib

  • Molecular FormulaC28H30N6OS
  • Average mass498.642 Da
  • Monoisotopic mass498.220184 Da
  • ChemSpider ID8250179

More details:

Featured data source
The Merck Index Online

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

4-[(4-Methyl-1-piperazinyl)methyl]-N-(4-methyl-3-{[4-(3-pyridinyl)-1,3-thiazol-2-yl]amino}phenyl)benzamid [German] [ACD/IUPAC Name]
4-[(4-Methyl-1-piperazinyl)methyl]-N-(4-methyl-3-{[4-(3-pyridinyl)-1,3-thiazol-2-yl]amino}phenyl)benzamide [ACD/IUPAC Name]
4-[(4-Méthyl-1-pipérazinyl)méthyl]-N-(4-méthyl-3-{[4-(3-pyridinyl)-1,3-thiazol-2-yl]amino}phényl)benzamide [French] [ACD/IUPAC Name]
4-[(4-Methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)benzamide
790299-79-5 [RN]
Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-thiazolyl]amino]phenyl]- [ACD/Index Name]
Masitinib [INN]
N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
[790299-79-5] [RN]
{4-[(4-methylpiperazinyl)methyl]phenyl}-N-{4-methyl-3-[(4-(3-pyridyl)(1,3-thiazol-2-yl))amino]phenyl}carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8779 [DBID]
M59NC4E26P [DBID]
UNII:M59NC4E26P [DBID]
UNII-M59NC4E26P [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      c-Kit inhibitor; PDGFR inhibitor TargetMol T2609

    • Chemical Class:

      A member of the class of benzamides that is the carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary amino group o f 4-methyl-<element>N</element><smallsup>3</smallsup>-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,3-diamine. It is a highly selective oral tyrosine kinase inhibitor. ChEBI CHEBI:63450
      A member of the class of benzamides that is the carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary amino group o f 4-methyl-N(3)-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,3-diamine. It is a highly selective oral tyrosine kinase inhibitor. ChEBI CHEBI:63450

    • Bio Activity:

      c-Kit MedChem Express HY-10209
      c-Kit PDGFR MedChem Express HY-10209
      Kit;Lyn B;PDGFR??;PDGFR?? TargetMol T2609
      Masitinib(AB-1010) is a novel inhibitor for Kit and PDGFR?/? with IC50 of 200 nM and 540 nM/800 nM, weak inhibition to ABL and c-Fms.; IC50 value: 200 nM (Kit); 540 nM/800 nM(PDGFR?/?) [1]; Target: c-Kit; PDGFR?/?; in vitro: In Ba/F3 cells expressing human wild-type Kit, Masitinib inhibits SCF (stem cell factor)-induced cell proliferation with an IC50 of 150 nM, while the IC50 for inhibition of IL-3-stimulated proliferation is at approximately >10 ?M. MedChem Express HY-10209
      Protein Tyrosine Kinase/RTK MedChem Express HY-10209
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10209
      Tyrosine Kinase/Adaptors TargetMol T2609

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.682
Molar Refractivity: 147.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 3.37
ACD/KOC (pH 5.5): 21.84
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 148.96
ACD/KOC (pH 7.4): 964.42
Polar Surface Area: 102 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 389.3±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-017  (Modified Grain method)
    Subcooled liquid VP: 6.2E-014 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):  0.3037
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  239.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.691E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -24.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0239
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1094  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5621  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8419
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6021
 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):  8.27E-012 Pa (6.2E-014 mm Hg)
  Log Koa (Koawin est  ): 28.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+005 
       Octanol/air (Koa) model:  1.84E+016 
   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 = 384.8231 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.012 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.668E+007
      Log Koc:  7.222 

 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 = 2.349 (BCF = 223.1)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.387E+023  hours   (1.828E+022 days)
    Half-Life from Model Lake : 4.786E+024  hours   (1.994E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       1.78e-013       0.667        1000       
   Water     4.09            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.58            3.89e+004    0          
     Persistence Time: 8.08e+003 hr

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