ChemSpider 2D Image | Domatinostat | C23H21N5O3S

Domatinostat

  • Molecular FormulaC23H21N5O3S
  • Average mass447.509 Da
  • Monoisotopic mass447.136505 Da
  • ChemSpider ID13117252
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-(2-Aminophenyl)-3-(1-{[4-(1-methyl-1H-pyrazol-4-yl)phenyl]sulfonyl}-1H-pyrrol-3-yl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(2-Aminophenyl)-3-(1-{[4-(1-methyl-1H-pyrazol-4-yl)phenyl]sulfonyl}-1H-pyrrol-3-yl)acrylamide [ACD/IUPAC Name]
(2E)-N-(2-Aminophényl)-3-(1-{[4-(1-méthyl-1H-pyrazol-4-yl)phényl]sulfonyl}-1H-pyrrol-3-yl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(2-aminophenyl)-3-[1-[[4-(1-methyl-1H-pyrazol-4-yl)phenyl]sulfonyl]-1H-pyrrol-3-yl]-, (2E)- [ACD/Index Name]
4SC-202
910462-43-0 [RN]
domatinostat [French] [INN]
domatinostat [Spanish] [INN]
Domatinostat [INN]
domatinostatum [Latin] [INN]
More...

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

264ARM7UXX [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      4SC-202 free base is an orally available potent HDACi specific for class I HDAC isoenzymes(NO HDAC8) with IC50s of 1.2/1.12/0.57 uM for HDAC1/2/3; high selectivity over ClassIIa/IIb/III HDACs. MedChem Express
      4SC-202 free base is an orally available potent HDACi specific for class I HDAC isoenzymes(NO HDAC8) with IC50s of 1.2/1.12/0.57 uM for HDAC1/2/3; high selectivity over ClassIIa/IIb/III HDACs.; IC50 value:; Target: HDAC1/2/3; The novel HDACi 4SC-202 is an orally available potent HDACi specific for class I HDAC isoenzymes. MedChem Express HY-16012A
      4SC-202 free base is an orally available potent HDACi specific for class I HDAC isoenzymes(NO HDAC8) with IC50s of 1.2/1.12/0.57 uM for HDAC1/2/3; high selectivity over ClassIIa/IIb/III HDACs.;IC50 value:;Target: HDAC1/2/3;The novel HDACi 4SC-202 is an orally available potent HDACi specific for class I HDAC isoenzymes. It has shown substantial anti-tumour activity in a broad panel of cancer cell lines as well as in various cancer xenograft models. A Phase I study with 4SC-202 in haematological malignancies is currently prepared and about to start soon. MedChem Express HY-16012A
      Cell Cycle/DNA Damage MedChem Express HY-16012A
      Cell Cycle/DNA Damage; MedChem Express HY-16012A
      HDAC MedChem Express HY-16012A

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.672
Molar Refractivity: 124.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.60
ACD/KOC (pH 5.5): 329.18
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.96
ACD/KOC (pH 7.4): 348.06
Polar Surface Area: 120 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 333.0±7.0 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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-017  (Modified Grain method)
    Subcooled liquid VP: 8.53E-014 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):  7.016
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.415E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -20.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5109
   Biowin2 (Non-Linear Model)     :   0.0716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0211  (months      )
   Biowin4 (Primary Survey Model) :   3.2991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5307
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4768
 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):  1.14E-011 Pa (8.53E-014 mm Hg)
  Log Koa (Koawin est  ): 23.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+005 
       Octanol/air (Koa) model:  1.19E+011 
   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 = 219.8760 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 222.5360 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.584 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.577 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.082E+005
      Log Koc:  5.318 

 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 = 1.412 (BCF = 25.84)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.471E+019  hours   (1.863E+018 days)
    Half-Life from Model Lake : 4.878E+020  hours   (2.032E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       3.76e-009       1.12         1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.171           1.3e+004     0          
     Persistence Time: 2.54e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement