ChemSpider 2D Image | CK-636 | C16H16N2OS

CK-636

  • Molecular FormulaC16H16N2OS
  • Average mass284.376 Da
  • Monoisotopic mass284.098328 Da
  • ChemSpider ID511974

More details:

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

2-Thiophenecarboxamide, N-[2-(2-methyl-1H-indol-3-yl)ethyl]- [ACD/Index Name]
442632-72-6 [RN]
CK-636
N-[2-(2-Methyl-1H-indol-3-yl)ethyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[2-(2-Methyl-1H-indol-3-yl)ethyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[2-(2-Méthyl-1H-indol-3-yl)éthyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide
(1E)-2-(4-isobutylphenyl)propanal oxime
[442632-72-6] [RN]
CK 0944636
More...

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

ZERO/003249 [DBID]
ZINC00140471 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Microtubule Assosiated inhibitor TargetMol T1820

    • Bio Activity:

      Arp2/3 complex MedChem Express HY-15892
      Arp2/3 complex TargetMol T1820
      Cell Cycle/Checkpoint TargetMol T1820
      CK-636(CK-0944636) is a small molecule inhibitor of Arp2/3 complex; Inhibitor of actin polymerization; Cell permeable inhibitor of human (IC50=4?M), fission yeast (IC50=24?M) and bovine (IC50=32?M) Arp2/3 complex between Arp2 and Arp3. MedChem Express HY-15892
      Others MedChem Express HY-15892
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 576.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.6±28.7 °C
Index of Refraction: 1.674
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 310.96
ACD/KOC (pH 5.5): 2117.77
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 310.96
ACD/KOC (pH 7.4): 2117.78
Polar Surface Area: 73 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 225.2±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-010  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  8.071
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -11.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9317
   Biowin2 (Non-Linear Model)     :   0.9435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0855
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8674
 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):  3.29E-006 Pa (2.47E-008 mm Hg)
  Log Koa (Koawin est  ): 15.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  789 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.1824 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.059E+004
      Log Koc:  4.486 

 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 = 2.251 (BCF = 178.2)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.921E+010  hours   (8.004E+008 days)
    Half-Life from Model Lake : 2.096E+011  hours   (8.731E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       1.93e-005       1.17         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.77            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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