ChemSpider 2D Image | SU9516 | C13H11N3O2

SU9516

  • Molecular FormulaC13H11N3O2
  • Average mass241.245 Da
  • Monoisotopic mass241.085129 Da
  • ChemSpider ID4451397

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-(1H-Imidazol-4-ylmethylen)-5-methoxy-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-3-(1H-Imidazol-4-ylmethylene)-5-methoxy-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-3-(1H-Imidazol-4-ylméthylène)-5-méthoxy-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
(3Z)-3-(1H-IMIDAZOL-4-YLMETHYLIDENE)-5-METHOXY-1H-INDOL-2-ONE
(3Z)-3-[(1H-imidazol-4-yl)methylidene]-5-methoxy-2,3-dihydro-1H-indol-2-one
2H-Indol-2-one, 1,3-dihydro-3-(1H-imidazol-5-ylmethylene)-5-methoxy-, (3Z)- [ACD/Index Name]
3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one
377090-84-1 [RN]
666837-93-0 [RN]
MFCD05865243
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SU 9516 [DBID]
EU-0100938 [DBID]
NBI 34060 | [DBID]
nchembio.83-comp4 [DBID]
S1693_SIGMA [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      DMSO <1 mg/mL (<1 mM); Water <1 mg/mL (<1 mM) MedChem Express HY-18629
      Soluble to 100 mM in DMSO and to 20 mM in ethanol Tocris Bioscience 2907
      Soluble to 100 mM in DMSO and to 20 mM in ethanol MedChem Express HY-18629
  • Miscellaneous

    • Bio Activity:

      CDK MedChem Express HY-18629
      Cell Cycle/DNA Damage MedChem Express HY-18629
      Cell Cycle/DNA Damage; MedChem Express HY-18629
      Cyclin-dependent Kinase Tocris Bioscience 2907
      Enzymes Tocris Bioscience 2907
      Kinases Tocris Bioscience 2907
      Potent cdk2 inhibitor Tocris Bioscience 2907
      Potent, selective cdk2 inhibitor (IC50 values are 0.022, 0.04, 0.2, >10, >10, 18 and >100 ?M for cdk2, cdk1, cdk4, PKC, p38, PDGFR and EGFR respectively). Inhibits pRb phosphorylation causing enhanced pRB/E2F complex formation and induces G1 and G2-M cell cycle arrest. Transcriptionally downregulates Mcl-1 and has antiproliferative, cytostatic and pro-apoptotic effects in vitro. Tocris Bioscience 2907
      Potent, selective cdk2 inhibitor (IC50 values are 0.022, 0.04, 0.2, >10, >10, 18 and >100 ?M for cdk2, cdk1, cdk4, PKC, p38, PDGFR and EGFR respectively). Inhibits pRb phosphorylation causing enhanced pRB/E2F complex formation and induces G1 and G2-M cell cycle arrest. Transcriptionally downregulates Mcl-1 and has antiproliferative, cytostatic and pro-apoptotic effects in vitro. Tocris Bioscience 2907
      Potent, selective cdk2 inhibitor (IC50 values are 0.022, 0.04, 0.2, >10, >10, 18 and >100 muM for cdk2, cdk1, cdk4, PKC, p38, PDGFR and EGFR respectively). Inhibits pRb phosphorylation causing enhanced pRB/E2F complex formation and induces G1 and G2-M cell cycle arrest. Transcriptionally downregulates Mcl-1 and has antiproliferative, cytostatic and pro-apoptotic effects in vitro. Tocris Bioscience 2907
      SU-9516 is a selective CDK2 inhibtor with IC50 of 22 nM; less potent for CDK1/CDK4(IC50=40/200 nM), no inhibition on PKC, EGFR, p38MAPK etc. MedChem Express
      SU-9516 is a selective CDK2 inhibtor with IC50 of 22 nM; less potent for CDK1/CDK4(IC50=40/200 nM), no inhibition on PKC, EGFR, p38MAPK etc.; IC50 value: 22 nM/40 nM(CDK2/CDK1) [1]; Target: CDK2 inhibitor; in vitro: SU9516 is a potent inhibitor for cdk 2 and that it is 9-fold and 1.8-fold more selective for cdk2 than cdk4 and cdk1, respectively. MedChem Express HY-18629

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

Density: 1.4±0.1 g/cm3
Boiling Point: 601.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.6±31.5 °C
Index of Refraction: 1.696
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.40
ACD/KOC (pH 5.5): 108.33
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.91
ACD/KOC (pH 7.4): 138.72
Polar Surface Area: 67 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 174.4±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-008 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):  2353
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1060 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9748
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7822  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3640
   Biowin6 (MITI Non-Linear Model):   0.1705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1840
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 14.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  83.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7815 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.286 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.9
      Log Koc:  2.093 

 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 = 0.247 (BCF = 1.767)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.454E+011  hours   (3.106E+010 days)
    Half-Life from Model Lake : 8.132E+012  hours   (3.388E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.86e-006       0.766        1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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