3-Aminopyridine-2-carboxaldehyde thiosemicarbazone C7H9N5S structure

C7H9N5S structure
Molecular Formula C7H9N5S
Average mass 195.245 Da
Density 1.5±0.1 g/cm3
Boiling Point 436.0±55.0 °C at 760 mmHg
Flash Point 217.5±31.5 °C
Molar Refractivity 52.6±0.5 cm3
Polarizability 20.8±0.5 10-24cm3
Surface Tension 61.1±7.0 dyne/cm
Molar Volume 133.1±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      CDK inhibitor TargetMol T1982
    • Bio Activity:

      CDK MedChem Express HY-10082
      CDK TargetMol T1982
      Cell Cycle/Checkpoint TargetMol T1982
      Cell Cycle/DNA Damage MedChem Express HY-10082
      Cell Cycle/DNA Damage; MedChem Express HY-10082
      Ribonucleotide reductase inhibitor. Also an iron chelator. Inhibits leukemia cell growth and acts in synergy with cisplatin (Cat. No.2251). Active in vivo. Tocris Bioscience 5962
      Ribonucleotide reductase inhibitor; also an iron chelator Tocris Bioscience 5962
      Triapine(NSC663249; OCX191; PAN-811) is a ribonucleotide reductase inhibitor, has been extensively evaluated in clinical trials in the last decade; CDK inhibtor. MedChem Express
      Triapine(NSC663249; OCX191; PAN-811) is a ribonucleotide reductase inhibitor, has been extensively evaluated in clinical trials in the last decade; CDK inhibtor.; IC50 value:; Target: ; in vitro: 3-AP and 3-AP-Me activated the cellular stress kinases c-Jun N-terminal kinase (JNK) and p38 mitogen-activated protein kinases, and inhibition of JNK activity antagonized the cytotoxic effect of both compounds. MedChem Express HY-10082
      Triapine(NSC663249; OCX191; PAN-811) is a ribonucleotide reductase inhibitor, has been extensively evaluated in clinical trials in the last decade; CDK inhibtor.;IC50 value:;Target: ;In vitro: 3-AP and 3-AP-Me activated the cellular stress kinases c-Jun N-terminal kinase (JNK) and p38 mitogen-activated protein kinases, and inhibition of JNK activity antagonized the cytotoxic effect of both compounds. 3-AP and 3-AP-Me induce apoptosis via ER stress [1]. Triapine abolishes olaparib-induced BRCA1 and Rad51 foci, and disrupts the BRCA1 interaction with the Mre11-Rad50-Nbs1 (MRN) complex in BRCA1 wild-type EOC cells. triapine inhibits cyclin-dependent kinase (CDK) activity and blocks olaparib-induced CtIP phosphorylation through Chk1 activation. triapine abrogates etoposide-induced CtIP phosphorylation and DSB resection as evidenced by marked attenuation of RPA32 phosphorylation [2]. MedChem Express HY-10082

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

Density: 1.5±0.1 g/cm3
Boiling Point: 436.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.5±31.5 °C
Index of Refraction: 1.720
Molar Refractivity: 52.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.45
ACD/KOC (pH 5.5): 66.02
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 66.04
Polar Surface Area: 121 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 61.1±7.0 dyne/cm
Molar Volume: 133.1±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) = -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 366.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): 140.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.7E-006 (Modified Grain method)
 Subcooled liquid VP: 5.42E-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): 2883
 log Kow used: -0.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.707e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.58E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.297E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.12 (KowWin est)
 Log Kaw used: -12.190 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.070
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4764
 Biowin2 (Non-Linear Model) : 0.3503
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3644 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6444 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0816
 Biowin6 (MITI Non-Linear Model): 0.0360
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3783
 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): 0.00723 Pa (5.42E-005 mm Hg)
 Log Koa (Koawin est ): 12.070
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000415 
 Octanol/air (Koa) model: 0.288 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0148 
 Mackay model : 0.0321 
 Octanol/air (Koa) model: 0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 110.5210 E-12 cm3/molecule-sec
 Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.161 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0235 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 110.2
 Log Koc: 2.042 

 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: -0.12 (estimated)

 Volatilization from Water:
 Henry LC: 1.58E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.178E+010 hours (2.157E+009 days)
 Half-Life from Model Lake : 5.648E+011 hours (2.354E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 2.24e-007 2.32 1000 
 Water 45.9 900 1000 
 Soil 54 1.8e+003 1000 
 Sediment 0.0888 8.1e+003 0 
 Persistence Time: 979 hr




 

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