ChemSpider 2D Image | Resminostat | C16H19N3O4S

Resminostat

  • Molecular FormulaC16H19N3O4S
  • Average mass349.405 Da
  • Monoisotopic mass349.109619 Da
  • ChemSpider ID9784710
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[1-({4-[(Dimethylamino)methyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyacrylamid [German] [ACD/IUPAC Name]
(2E)-3-[1-({4-[(Dimethylamino)methyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyacrylamide [ACD/IUPAC Name]
(2E)-3-[1-({4-[(Diméthylamino)méthyl]phényl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyacrylamide [French] [ACD/IUPAC Name]
1578EUB98L
2-Propenamide, 3-[1-[[4-[(dimethylamino)methyl]phenyl]sulfonyl]-1H-pyrrol-3-yl]-N-hydroxy-, (2E)- [ACD/Index Name]
864814-88-0 [RN]
9239
RAS2410
Resminostat [Wiki]
(2E)-3-(1-{4-[(DIMETHYLAMINO)METHYL]BENZENESULFONYL}-1H-PYRROL-3-YL)-N-HYDROXYPROP-2-ENAMIDE
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-14718
      Cell Cycle/DNA Damage; MedChem Express HY-14718
      HDAC MedChem Express HY-14718
      Resminostat(RAS2410; 4SC-201) is a potent inhibitor of HDAC1/3/6(IC50=43-72 nM); less potent to HDAC8 with IC50 of 877 nM. MedChem Express
      Resminostat(RAS2410; 4SC-201) is a potent inhibitor of HDAC1/3/6(IC50=43-72 nM); less potent to HDAC8 with IC50 of 877 nM.; IC50 Value: 43-72 nM (HDAC1/3/6) [1]; Target: HDAC1/3/6; in vitro: Resminostat strongly induced apoptosis (IC50=2.5-3 micromol/l in 3 out of 4 MM cell lines) in MM cell lines as well as primary MM cells. MedChem Express HY-14718

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 93.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.75
Polar Surface Area: 100 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 272.6±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-015  (Modified Grain method)
    Subcooled liquid VP: 8.19E-013 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):  1737
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.152E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -20.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3759
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1722  (months      )
   Biowin4 (Primary Survey Model) :   3.0556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3971
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2203
 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):  1.09E-010 Pa (8.19E-013 mm Hg)
  Log Koa (Koawin est  ): 20.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+004 
       Octanol/air (Koa) model:  1.93E+008 
   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 = 206.9088 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 209.5688 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.620 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.612 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    :  3.636E+004
      Log Koc:  4.561 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.873E+018  hours   (3.281E+017 days)
    Half-Life from Model Lake : 8.589E+019  hours   (3.579E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.81e-009       1.18         1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement