ChemSpider 2D Image | YM-201636 | C25H21N7O3

YM-201636

  • Molecular FormulaC25H21N7O3
  • Average mass467.479 Da
  • Monoisotopic mass467.170593 Da
  • ChemSpider ID8131831

More details:

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

371942-69-7 [RN]
3-Pyridinecarboxamide, 6-amino-N-[3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenyl]- [ACD/Index Name]
6-amino-N-[3-[4-(4-morpholinyl)-2-pyrido[2,3]furo[2,4-b]pyrimidinyl]phenyl]-3-pyridinecarboxamide
6-Amino-N-{3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenyl}nicotinamid [German] [ACD/IUPAC Name]
6-Amino-N-{3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenyl}nicotinamide [ACD/IUPAC Name]
6-Amino-N-{3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phényl}nicotinamide [French] [ACD/IUPAC Name]
6-amino-N-{3-[6-(morpholin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0²,?]trideca-1(13),2,4,6,9,11-hexaen-4-yl]phenyl}pyridine-3-carboxamide
YM-201636
[371942-69-7] [RN]
3-pyridinecarboxamide, 6-amino-n-[3-[4-(4-morpholinyl)pyrido[3,2:4,5]furo[3,2-d]pyrimidin-2-yl]phenyl]-
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      PI3K/Akt/mTOR MedChem Express HY-13228
      PI3K/Akt/mTOR ; MedChem Express HY-13228
      PIKfyve MedChem Express HY-13228
      YM201636 is a selective PIKfyve inhibitor with IC50 of 33 nM, less potent to p110?.; IC50 value: 33 nM [1]; Target: PIKfyve; in vitro: YM201636 potently inhibits mammalian PIKfyve with an IC50 of 33 nM but not yeast orthologue Fab1 with an IC50 of >5 ?M, exhibiting around 100-fold selectivity for PtdIns3P p110? with an IC50 of 3 ?M. MedChem Express HY-13228

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.751
Molar Refractivity: 131.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 29.29
ACD/KOC (pH 5.5): 379.35
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.36
ACD/KOC (pH 7.4): 419.07
Polar Surface Area: 132 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 82.5±3.0 dyne/cm
Molar Volume: 323.1±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  745.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-018  (Modified Grain method)
    Subcooled liquid VP: 9.68E-015 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):  0.7346
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.081E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -26.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2058
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4993  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9538  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6655
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1350
 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):  1.29E-012 Pa (9.68E-015 mm Hg)
  Log Koa (Koawin est  ): 29.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+006 
       Octanol/air (Koa) model:  5.19E+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 = 189.1843 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 Hrs
   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    :  1.946E+005
      Log Koc:  5.289 

 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 = 1.181 (BCF = 15.18)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.968E+025  hours   (1.653E+024 days)
    Half-Life from Model Lake : 4.329E+026  hours   (1.804E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       2.42e-014       1.36         1000       
   Water     13.3            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.48e+003 hr

Click to predict properties on the Chemicalize site


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