Motesanib C22H23N5O structure

C22H23N5O structure
Molecular Formula C22H23N5O
Average mass 373.451 Da
Density 1.3±0.1 g/cm3
Boiling Point 517.3±50.0 °C at 760 mmHg
Flash Point 266.6±30.1 °C
Molar Refractivity 111.3±0.3 cm3
Polarizability 44.1±0.5 10-24cm3
Surface Tension 59.3±3.0 dyne/cm
Molar Volume 298.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      VEGFR inhibitor; c-Kit inhibitor; PDGFR inhibitor TargetMol T2288
    • Bio Activity:

      c-Kit MedChem Express HY-10228
      c-Kit VEGFR MedChem Express HY-10228
      Motesanib (AMG-706) is a potent ATP-competitive inhibitor of VEGFR1/2/3 with IC50 of 2 nM/3 nM/6 nM, respectively; similar activity against Kit, ~10-fold more selective for VEGFR than PDGFR and Ret. MedChem Express
      Motesanib (AMG-706) is a potent ATP-competitive inhibitor of VEGFR1/2/3 with IC50 of 2 nM/3 nM/6 nM, respectively; similar activity against Kit, ~10-fold more selective for VEGFR than PDGFR and Ret.; IC50 value: 2 nM/3 nM/6 nM/8 nM(VEGFR1/2/3/c-Kit) [1]; Target: pan-VEGFR; Kit; in vitro: Motesanib Diphosphate has broad activity against the human VEGFR family, and displays >1000 selectivity against EGFR, Src, and p38 kinase. MedChem Express HY-10228
      Motesanib (AMG-706) is a potent ATP-competitive inhibitor of VEGFR1/2/3 with IC50 of 2 nM/3 nM/6 nM, respectively; similar activity against Kit, ~10-fold more selective for VEGFR than PDGFR and Ret.;IC50 value: 2 nM/3 nM/6 nM/8 nM(VEGFR1/2/3/c-Kit) [1];Target: pan-VEGFR; Kit;In vitro: Motesanib Diphosphate has broad activity against the human VEGFR family, and displays >1000 selectivity against EGFR, Src, and p38 kinase. Motesanib Diphosphate significantly inhibits VEGF-induced cellular proliferation of HUVECs with an IC50 of 10 nM, while displaying little effect at bFGF-induced proliferation with an IC50 of >3,000 nM. Motesanib Diphosphate also potently inhibits PDGF-induced proliferation and SCF-induced c-kit phosphorylation with IC50 of 207 nM and 37 nM, respectively, but not effective against the EGF-induced EGFR phosphorylation and cell viability of A431 cells [1]. Althouth displaying little antiproliferative activity on cell growth of HUVECs alone, Motesanib Diphosphate trea MedChem Express HY-10228
      Protein Tyrosine Kinase/RTK MedChem Express HY-10228
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10228
      Tyrosine Kinase/Adaptors TargetMol T2288
      VEGFR1;VEGFR2;;VEGFR2/Flk1;VEGFR3;Kit;RET;PDGFR TargetMol T2288

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

Density: 1.3±0.1 g/cm3
Boiling Point: 517.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.6±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 180.23
ACD/KOC (pH 5.5): 1163.54
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 371.20
ACD/KOC (pH 7.4): 2396.35
Polar Surface Area: 79 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 298.4±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) = 2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 574.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): 247.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.26E-012 (Modified Grain method)
 Subcooled liquid VP: 3.3E-010 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): 299.5
 log Kow used: 2.90 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.19E-022 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.067E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.90 (KowWin est)
 Log Kaw used: -19.766 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 22.666
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2069
 Biowin2 (Non-Linear Model) : 0.0045
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.5687 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.2583 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3551
 Biowin6 (MITI Non-Linear Model): 0.0002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0595
 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): 4.4E-008 Pa (3.3E-010 mm Hg)
 Log Koa (Koawin est ): 22.666
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 68.2 
 Octanol/air (Koa) model: 1.14E+010 
 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 = 222.7070 E-12 cm3/molecule-sec
 Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.576 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec
 Half-Life = 1.163 Days (at 7E11 mol/cm3)
 Half-Life = 27.923 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 : 1.333E+005
 Log Koc: 5.125 

 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 = 1.530 (BCF = 33.87)
 log Kow used: 2.90 (estimated)

 Volatilization from Water:
 Henry LC: 4.19E-022 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.7E+018 hours (1.125E+017 days)
 Half-Life from Model Lake : 2.946E+019 hours (1.227E+018 days)

 Removal In Wastewater Treatment:
 Total removal: 4.92 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.81 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 4.15e-012 1.11 1000 
 Water 7.57 4.32e+003 1000 
 Soil 92.3 8.64e+003 1000 
 Sediment 0.166 3.89e+004 0 
 Persistence Time: 6.18e+003 hr




 

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