Chidamide C22H19FN4O2 structure

C22H19FN4O2 structure
Molecular Formula C22H19FN4O2
Average mass 390.410 Da
Density 1.3±0.1 g/cm3
Boiling Point 600.2±55.0 °C at 760 mmHg
Flash Point 316.8±31.5 °C
Molar Refractivity 111.8±0.3 cm3
Polarizability 44.3±0.5 10-24cm3
Surface Tension 62.7±3.0 dyne/cm
Molar Volume 292.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-13592
      Cell Cycle/DNA Damage; MedChem Express HY-13592
      Chidamide(CS055; HBI-8000) is a class I HDAC inhibitor with IC50s of 95/160/67/733 nM for HDAC1/2/3/8; also inhibits HDAC10/11(IC50=78/432 nM); no inhibition on HDAC4/5/7/9/6(IC50 MedChem Express http://www.medchemexpress.com/Chidamide.html
      Chidamide(CS055; HBI-8000) is a class I HDAC inhibitor with IC50s of 95/160/67/733 nM for HDAC1/2/3/8; also inhibits HDAC10/11(IC50=78/432 nM); no inhibition on HDAC4/5/7/9/6(IC50>30 uM).; IC50 value: 95/160/67/733 nM(HDAC1/2/3/8) [2]; Target: Class I HDAC inhibitor; in vitro: Chidamide was able to increase the acetylation levels of histone H3 and to inhibit the PI3K/Akt and MAPK/Ras signaling pathways, which resulted in arresting colon cancer cells at the G1 phase of the cell cycle and promoting apoptosis [1]. MedChem Express HY-13592
      Chidamide(CS055; HBI-8000) is a class I HDAC inhibitor with IC50s of 95/160/67/733 nM for HDAC1/2/3/8; also inhibits HDAC10/11(IC50=78/432 nM); no inhibition on HDAC4/5/7/9/6(IC50>30 uM).;IC50 value: 95/160/67/733 nM(HDAC1/2/3/8) [2];Target: Class I HDAC inhibitor;In vitro: Chidamide was able to increase the acetylation levels of histone H3 and to inhibit the PI3K/Akt and MAPK/Ras signaling pathways, which resulted in arresting colon cancer cells at the G1 phase of the cell cycle and promoting apoptosis [1]. chidamide inhibited class I HDACs 1?3, as well as class IIb HDAC10, at low nanomolar concentrations. Chidamide significantly induced histone H3 acetylation in both HeLa human cervical adenocarcinoma cells and human PBMC and the extent of induction was similar to that seen with MS-275 and SAHA [2]. Cell growth inhibition studies performed with 18 human-derived tumor cell lines demonstrated that chidamide and MS-275 similarly inhibited the in vitro growth of most, but not all, t MedChem Express HY-13592
      HDAC MedChem Express HY-13592

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

Density: 1.3±0.1 g/cm3
Boiling Point: 600.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.8±31.5 °C
Index of Refraction: 1.691
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.31
ACD/KOC (pH 5.5): 221.98
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.16
ACD/KOC (pH 7.4): 266.00
Polar Surface Area: 97 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 292.1±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) = 2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 654.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): 284.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.69E-015 (Modified Grain method)
 Subcooled liquid VP: 2.77E-012 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): 56.78
 log Kow used: 2.10 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 363.96 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 : 9.08E-021 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.338E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.10 (KowWin est)
 Log Kaw used: -18.430 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 20.530
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2163
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.4719 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.5817 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3228
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1405
 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): 3.69E-010 Pa (2.77E-012 mm Hg)
 Log Koa (Koawin est ): 20.530
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.12E+003 
 Octanol/air (Koa) model: 8.32E+007 
 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 = 59.3152 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 61.9752 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.164 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 2.071 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]
 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 : 1.443E+005
 Log Koc: 5.159 

 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 = 0.915 (BCF = 8.221)
 log Kow used: 2.10 (estimated)

 Volatilization from Water:
 Henry LC: 9.08E-021 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.274E+017 hours (5.309E+015 days)
 Half-Life from Model Lake : 1.39E+018 hours (5.791E+016 days)

 Removal In Wastewater Treatment:
 Total removal: 2.35 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.25 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 2.48e-008 3.71 1000 
 Water 20.7 4.32e+003 1000 
 Soil 79.2 8.64e+003 1000 
 Sediment 0.0956 3.89e+004 0 
 Persistence Time: 3.29e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out