ChemSpider 2D Image | Lexibulin | C24H30N6O2

Lexibulin

  • Molecular FormulaC24H30N6O2
  • Average mass434.534 Da
  • Monoisotopic mass434.243011 Da
  • ChemSpider ID9525956

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(3-pyridinyl)butyl]amino}-2-pyrimidinyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-Ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(3-pyridinyl)butyl]amino}-2-pyrimidinyl)phenyl]urea [ACD/IUPAC Name]
1-Éthyl-3-[2-méthoxy-4-(5-méthyl-4-{[(1S)-1-(3-pyridinyl)butyl]amino}-2-pyrimidinyl)phényl]urée [French] [ACD/IUPAC Name]
2GTU230HA1
3-ethyl-1-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea
Lexibulin [INN] [USAN]
(S)-1-ethyl-3-(2-methoxy-4-(5-methyl-4-((1-(pyridin-3-yl)butyl)amino)pyrimidin-2-yl)phenyl)urea
(S)-1-ethyl-3-(2-methoxy-4-(5-methyl-4-(1-(pyridin-3-yl)butylamino)pyrimidin-2-yl)phenyl)urea
[917111-44-5] [RN]
1,3-Dimethyl-1H-purine-2,6,8(3H,7H,9H)-trione
More...

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

9481 [DBID]
CYT997 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-10498
      Cell Cycle/DNA Damage; MedChem Express HY-10498
      Lexibulin(CYT-997) is a potent tubulin polymerisation inhibitor with IC50 of 10-100 nM in cancer cell lines; with potent cytotoxic and vascular disrupting activity in vitro and in vivo.; IC50 value: 10-100 nM(cell assay) [1]; Target: tubulin polymerisation inhibitor ; in vitro: CYT997 prevented the in vitro polymerization of tubulin with an IC50 of ?3 ?mol/L (compared with the half-maximal inhibitory concentration of 2 ?mol/L for colchicine under identical conditions) as determined using the conventional turbidimetric assay for tubulin polymerization. MedChem Express HY-10498
      Microtubule/Tubulin MedChem Express HY-10498

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.6±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 207.61
ACD/KOC (pH 5.5): 1448.14
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 284.58
ACD/KOC (pH 7.4): 1985.05
Polar Surface Area: 101 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 363.5±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-014  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  62.1
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2553 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.394E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -19.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3389
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7568  (months      )
   Biowin4 (Primary Survey Model) :   3.1023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3297
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1145
 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):  4.6E-009 Pa (3.45E-011 mm Hg)
  Log Koa (Koawin est  ): 23.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  652 
       Octanol/air (Koa) model:  3.49E+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 =  93.6677 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.370 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    :  2.166E+005
      Log Koc:  5.336 

 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 = 1.804 (BCF = 63.72)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.989E+018  hours   (1.662E+017 days)
    Half-Life from Model Lake : 4.351E+019  hours   (1.813E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       7.12e-011       2.74         1000       
   Water     9.77            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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