ChemSpider 2D Image | (R)-selisistat | C13H13ClN2O

(R)-selisistat

  • Molecular FormulaC13H13ClN2O
  • Average mass248.708 Da
  • Monoisotopic mass248.071640 Da
  • ChemSpider ID616464

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-6-Chlor-2,3,4,9-tetrahydro-1H-carbazol-1-carboxamid [German] [ACD/IUPAC Name]
(1R)-6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide [ACD/IUPAC Name]
(1R)-6-Chloro-2,3,4,9-tétrahydro-1H-carbazole-1-carboxamide [French] [ACD/IUPAC Name]
(R)-selisistat
1H-Carbazole-1-carboxamide, 6-chloro-2,3,4,9-tetrahydro-, (1R)- [ACD/Index Name]
(R)-6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
[848193-69-1] [RN]
49843-98-3 [RN]
848193-69-1 [RN]
EX-242
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00093989 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A 6-chloro-2,3,4,9-tetrahydro-1<element>H</element>-carbazole-1-carboxamide that has <stereo>R</stereo> configuration. It is the inactive enantiomer. ChEBI CHEBI:90370
      A 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide that has R configuration. It is the inactive enantiomer. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90370, CHEBI:90370

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-15452B
      Cell Cycle/DNA Damage; MedChem Express HY-15452B
      EX-527 R-enantiomer is a negative control of the active form EX-527 S-enantiomer(Speculated for reference); IC50 MedChem Express http://www.medchemexpress.com/PF-04447943.html
      EX-527 R-enantiomer is a negative control of the active form EX-527 S-enantiomer(Speculated for reference); IC50 > 100 uM, e1/e2 can be found in the reference paper.; IC50 value: [1]; Target: SIRT1 inhibitor; EX-527 S-enantiomer is the S-enantiomer of EX-527, EX-527 racemic has an IC50 of 98 nM for SIRT1, in the reference paper, ; Compound 35S has good potency than 35R, so we speculate that EX-527 S enantiomer is the active form vs R enantiomer. MedChem Express HY-15452B
      EX-527 R-enantiomer is a negative control of the active form EX-527 S-enantiomer(Speculated for reference); IC50 > 100 uM, e1/e2 can be found in the reference paper.;IC50 value: [1];Target: SIRT1 inhibitorEX-527 S-enantiomer is the S-enantiomer of EX-527, EX-527 racemic has an IC50 of 98 nM for SIRT1, in the reference paper, Compound 35S has good potency than 35R, so we speculate that EX-527 S enantiomer is the active form vs R enantiomer. Just for reference! MedChem Express HY-15452B
      Sirtuin MedChem Express HY-15452B

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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