ChemSpider 2D Image | Givinostat | C24H27N3O4

Givinostat

  • Molecular FormulaC24H27N3O4
  • Average mass421.489 Da
  • Monoisotopic mass421.200165 Da
  • ChemSpider ID7980752

More details:






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

[4-(Hydroxycarbamoyl)phényl]carbamate de {6-[(diéthylamino)méthyl]-2-naphtyl}méthyle [French] [ACD/IUPAC Name]
{6-[(Diethylamino)methyl]-2-naphthyl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate [ACD/IUPAC Name]
{6-[(Diethylamino)methyl]-2-naphthyl}methyl-[4-(hydroxycarbamoyl)phenyl]carbamat [German] [ACD/IUPAC Name]
{6-[(diethylamino)methyl]naphthalen-2-yl}methyl N-[4-(hydroxycarbamoyl)phenyl]carbamate
497833-27-9 [RN]
5P60F84FBH
9132
Carbamic acid, N-[4-[(hydroxyamino)carbonyl]phenyl]-, [6-[(diethylamino)methyl]-2-naphthalenyl]methyl ester [ACD/Index Name]
Gavinostat
givinostat [French] [INN]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-14842
      Cell Cycle/DNA Damage; MedChem Express HY-14842
      Givinostat (ITF-2357) is a potent HDAC inhibitor for Maize HD2, HD1-B and HD1-A with IC50 of 10 nM, 7.5 nM and 16 nM,respectively.; IC50 value: 10 nM (for HD2), 7.5 nM (for HD1-B), 16 nM (for HD1-A) [2]; Target: HDAC; Givinostat is an HDAC inhibitor, has anti-fibrotic activities, by regulating the acetylation of NF-?B and SOD2, stimulating oxidative stress, activating mitochondrial pathways, inhibiting proliferation of JS-1 cell line, and inducing apoptosis. MedChem Express HY-14842
      HDAC MedChem Express HY-14842

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: 1.652
Molar Refractivity: 122.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.01
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.30
Polar Surface Area: 91 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 334.6±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-017  (Modified Grain method)
    Subcooled liquid VP: 6.98E-015 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):  0.8772
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.955E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -17.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4212
   Biowin2 (Non-Linear Model)     :   0.0149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9662  (months      )
   Biowin4 (Primary Survey Model) :   3.1452  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5997
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3149
 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):  9.31E-013 Pa (6.98E-015 mm Hg)
  Log Koa (Koawin est  ): 21.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E+006 
       Octanol/air (Koa) model:  2.7E+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 = 206.6533 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.71E+005
      Log Koc:  5.233 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.226E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.517  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.374 (BCF = 236.5)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.539E+015  hours   (2.308E+014 days)
    Half-Life from Model Lake : 6.043E+016  hours   (2.518E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.000254        1.24         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.5             1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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