ChemSpider 2D Image | 3-Aminopyridine-2-carboxaldehyde thiosemicarbazone | C7H9N5S

3-Aminopyridine-2-carboxaldehyde thiosemicarbazone

  • Molecular FormulaC7H9N5S
  • Average mass195.245 Da
  • Monoisotopic mass195.057861 Da
  • ChemSpider ID7846300

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[(3-Amino-2-pyridinyl)methylen]hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-[(3-Amino-2-pyridinyl)methylene]hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-[(3-Amino-2-pyridinyl)méthylène]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
(2E)-2-[(3-aminopyridin-2-yl)methylidene]hydrazinecarbothioamide
[(E)-[(3-aminopyridin-2-yl)methylidene]amino]thiourea
2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide
236392-56-6 [RN]
3-aminopyridine-2-carbaldehyde thiosemicarbazone
3-Aminopyridine-2-carboxaldehyde thiosemicarbazone [Wiki]
3-AP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS179996 [DBID]
AIDS-179996 [DBID]
NCI60_021728 [DBID]
NSC663249 [DBID]
OCX 191 [DBID]
  • 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
      Enzymes Tocris Bioscience 5962
      Reductases Tocris Bioscience 5962
      Ribonucleotide Reductase Tocris Bioscience 5962
      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, version: 14.00

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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