ChemSpider 2D Image | Selisistat | C13H13ClN2O

Selisistat

  • Molecular FormulaC13H13ClN2O
  • Average mass248.708 Da
  • Monoisotopic mass248.071640 Da
  • ChemSpider ID4288080

More details:

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

1H-Carbazole-1-carboxamide, 6-chloro-2,3,4,9-tetrahydro- [ACD/Index Name]
49843-98-3 [RN]
6-Chlor-2,3,4,9-tetrahydro-1H-carbazol-1-carboxamid [German] [ACD/IUPAC Name]
6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide [ACD/IUPAC Name]
6-Chloro-2,3,4,9-tétrahydro-1H-carbazole-1-carboxamide [French] [ACD/IUPAC Name]
EX 527
L19ECD5014
MFCD03009471 [MDL number]
selisistat [Spanish] [INN]
Selisistat [INN]
More...

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

9502 [DBID]
EX-527 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of carbazoles that is 2,3,4,9-tetrahydro-1<element>H</element>-carbazole which is substituted at position 1 by an aminocarbohyl group and at position 6 by a chlorine. ChEBI CHEBI:90369
      A member of the class of carbazoles that is 2,3,4,9-tetrahydro-1H-carbazole which is substituted at position 1 by an aminocarbohyl group and at position 6 by a chlorine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90369, CHEBI:90369

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-15452
      Cell Cycle/DNA Damage; MedChem Express HY-15452
      Deacetylases Tocris Bioscience 2780
      Enzymes Tocris Bioscience 2780
      EX 527 is a potent and selective SIRT1 inhibitor with IC50 of 38 nM, exhibits MedChem Express http://www.medchemexpress.com/BMS-663068.html
      EX 527 is a potent and selective SIRT1 inhibitor with IC50 of 38 nM, exhibits >200-fold selectivity against SIRT2 and SIRT3.; IC50 Value: 38 nM; Target: SIRT1; in vitro: EX 527 is a cell-permeable, selective inhibitor of SIRT1 (IC50 = 98 nM). MedChem Express HY-15452
      Selective inhibitor of SIRT1 that does not inhibit histone deacetylase (HDAC) or other sirtuin deacetylase family members (IC50 values are 98, 19600, 48700, > 100000 and > 100000 nM for SIRT1, SIRT2, SIRT3, HDAC and NADase respectively). Enhances p53 acetylation in response to DNA damaging agents. Tocris Bioscience 2780
      Selective inhibitor of SIRT1 that does not inhibit histone deacetylase (HDAC) or other sirtuin deacetylase family members (IC50 values are 98, 19600, 48700, > 100000 and > 100000 nM for SIRT1, SIRT2, SIRT3, HDAC and NADase respectively). Enhances p53 acetylation in response to DNA damaging agents. Tocris Bioscience 2780
      Selective SIRT1 inhibitor Tocris Bioscience 2780
      Sir2-like Family Deacetylases Tocris Bioscience 2780
      Sirtuin MedChem Express HY-15452
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 531.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.4±26.8 °C
Index of Refraction: 1.688
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.31
ACD/KOC (pH 5.5): 481.88
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.31
ACD/KOC (pH 7.4): 481.88
Polar Surface Area: 59 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 179.1±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 5.24E-007 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):  146
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.264E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -11.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7662
   Biowin2 (Non-Linear Model)     :   0.7870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2390  (months      )
   Biowin4 (Primary Survey Model) :   3.3919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1037
   Biowin6 (MITI Non-Linear Model):   0.0467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8635
 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):  6.99E-005 Pa (5.24E-007 mm Hg)
  Log Koa (Koawin est  ): 14.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  25.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.8319 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.424E+004
      Log Koc:  4.154 

 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 = 1.299 (BCF = 19.89)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.791E+009  hours   (4.08E+008 days)
    Half-Life from Model Lake : 1.068E+011  hours   (4.451E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       1.65e-006       1.22         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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