Home Page Flashcards napabucasin C14H8O4 structure - Flashcards

napabucasin C14H8O4 structure – Flashcards

Flashcard maker : Jill Lopez

Contents

Experimental Solubility:
Safety:
Bio Activity:

Molecular Formula	C₁₄H₈O₄
Average mass	240.211 Da
Density	1.4±0.1 g/cm³
Boiling Point	444.4±45.0 °C at 760 mmHg
Flash Point	216.4±21.4 °C
Molar Refractivity	61.0±0.3 cm³
Polarizability	24.2±0.5 10^-24cm³
Surface Tension	55.7±3.0 dyne/cm
Molar Volume	173.4±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Solubility:
  
  10 mM in DMSO MedChem Express HY-13919
  
  DMSO 65 mg/mL; Water 15 mg/mL MedChem Express HY-13919
  
  Soluble to 20 mM in DMSO Tocris Bioscience 5522

Miscellaneous

Safety:

5 Axon Medchem 2517

H303;H313;H317;H333;H334;H335;H383 Axon Medchem 2517

no pictogram Axon Medchem 2517

P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P350 Axon Medchem 2517

Warning Axon Medchem 2517

Bio Activity:

Cell Biology Tocris Bioscience 5522

Cytokine and NF-kB Signaling Tocris Bioscience 5522

Napabucasin is an orally-administered small molecule which can block cancer stem cell (CSC) self-renewal and induces cell death in CSCs as well as non-stem cancer cells. MedChem Express

Napabucasin is an orally-administered small molecule which can block cancer stem cell (CSC) self-renewal and induces cell death in CSCs as well as non-stem cancer cells.;IC50 Value: ;Target: cancer cell stemnessNapabucasin is an orally available cancer cell stemness inhibitor with potential antineoplastic activity. Even though the exact target has yet to be fully elucidated, Napabucasin appears to target and inhibit multiple pathways involved in cancer cell stemness. This may ultimately inhibit cancer stemness cell (CSC) growth as well as heterogeneous cancer cell growth. CSCs, self-replicating cells that are able to differentiate into heterogeneous cancer cells, appear to be responsible for the malignant growth, recurrence and resistance to conventional chemotherapies.Adverse events for Napabucasin were generally mild; the most common being grade 1-2 diarrhea, nausea, anorexia and fatigue with a total of 4 grade 3 events (diarrhea and fatigue), and there were no grade 4 events. MedChem Express HY-13919

Others MedChem Express HY-13919

Signal Transduction Tocris Bioscience 5522

STAT3 inhibitor. Blocks spherogenesis of cancer stem cells (CSC), but not hematopoietic stem cells. Inhibits PaCa-2 xenograft tumor growth in mice, even after cessation of treatment, and decreases pop
ulation of CSCs in PaCa-2 tumors from treated mice. Also blocks spleen and liver metastases of colon cancer cells in a mouse model. Tocris Bioscience 5522

STAT3 inhibitor. Blocks spherogenesis of cancer stem cells (CSC), but not hematopoietic stem cells. Inhibits PaCa-2 xenograft tumor growth in mice, even after cessation of treatment, and decreases population of CSCs in PaCa-2 tumors from treated mice. Also blocks spleen and liver metastases of colon cancer cells in a mouse model. Tocris Bioscience 5522

STAT3 inhibitor; also blocks cancer stem cell self-renewal Tocris Bioscience 5522

STAT3 inhibitor; blocks cancer stem cell self-renewal Tocris Bioscience 5522

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

Density:	1.4±0.1 g/cm³
Boiling Point:	444.4±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization:	70.2±3.0 kJ/mol
Flash Point:	216.4±21.4 °C
Index of Refraction:	1.621
Molar Refractivity:	61.0±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	1.68
ACD/LogD (pH 5.5):	2.07
ACD/BCF (pH 5.5):	21.98
ACD/KOC (pH 5.5):	317.82
ACD/LogD (pH 7.4):	2.07
ACD/BCF (pH 7.4):	21.98
ACD/KOC (pH 7.4):	317.82
Polar Surface Area:	64 Å²
Polarizability:	24.2±0.5 10^-24cm³
Surface Tension:	55.7±3.0 dyne/cm
Molar Volume:	173.4±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) = 2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 389.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 152.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.64E-007 (Modified Grain method)
 Subcooled liquid VP: 1.51E-005 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): 30.5
 log Kow used: 2.15 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 50.807 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.78E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.918E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.15 (KowWin est)
 Log Kaw used: -9.627 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.777
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6537
 Biowin2 (Non-Linear Model) : 0.1466
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6009 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4345 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3922
 Biowin6 (MITI Non-Linear Model): 0.2161
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8963
 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): 0.00201 Pa (1.51E-005 mm Hg)
 Log Koa (Koawin est ): 11.777
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00149 
 Octanol/air (Koa) model: 0.147 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0511 
 Mackay model : 0.107 
 Octanol/air (Koa) model: 0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.4105 E-12 cm3/molecule-sec
 Half-Life = 1.443 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 17.320 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 497.4
 Log Koc: 2.697 

 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 = 0.113 (BCF = 1.298)
 log Kow used: 2.15 (estimated)

 Volatilization from Water:
 Henry LC: 5.78E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.57E+008 hours (6.542E+006 days)
 Half-Life from Model Lake : 1.713E+009 hours (7.136E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 2.41 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.31 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 5.61e-005 34.6 1000 
 Water 20.5 900 1000 
 Soil 79.4 1.8e+003 1000 
 Sediment 0.0957 8.1e+003 0 
 Persistence Time: 1.5e+003 hr

Click to predict properties on the Chemicalize site

napabucasin C14H8O4 structure – Flashcards

Experimental Solubility:

Safety:

Bio Activity:

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards