ChemSpider 2D Image | Tanaproget | C16H15N3OS

Tanaproget

  • Molecular FormulaC16H15N3OS
  • Average mass297.375 Da
  • Monoisotopic mass297.093567 Da
  • ChemSpider ID3572060

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

1H-Pyrrole-2-carbonitrile, 5-(1,4-dihydro-4,4-dimethyl-2-thioxo-2H-3,1-benzoxazin-6-yl)-1-methyl- [ACD/Index Name]
304853-42-7 [RN]
5-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrol-2-carbonitril [German] [ACD/IUPAC Name]
5-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile [ACD/IUPAC Name]
5-(4,4-Diméthyl-2-thioxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1-méthyl-1H-pyrrole-2-carbonitrile [French] [ACD/IUPAC Name]
Tanaproget [USAN]
5-(1,4-dihydro-4,4-dimethyl-2-thioxo-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-Pyrrole-2-carbonitrile
5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-methylpyrrole-2-carbonitrile
5-(4,4-dimethyl-2-sulfanylidene-2,4-dihydro-1H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile
D06003
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSP-989 [DBID]
W9F9H8GXWR [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Progesterone Receptor MedChem Express HY-15606
      Tanaproget(NSP989) is a novel nonsteroidal progesterone receptor agonist which can bind to the PR from various species with a higher relative affinity than reference steroidal progestins. MedChem Express
      Tanaproget(NSP989) is a novel nonsteroidal progesterone receptor agonist which can bind to the PR from various species with a higher relative affinity than reference steroidal progestins.;IC50 value: 0.1 nM (EC50, induce alkaline phosphatase activity) [1];Target: progesterone receptor;Tanaproget represents a potential first-in-class nonsteroidal PR agonist for contraception with improved safety and side effect profiles versus currently available steroidal oral contraceptives.;In vitro: In T47D cells, TNPR induces alkaline phosphatase activity with an EC(50) value of 0.1 nm, comparable with potent steroidal progestins such as medroxyprogesterone acetate (MPA) and trimegestone (TMG), albeit with a reduced efficacy ( approximately 60%). In a mammalian two-hybrid assay to measure PR agonist-induced interaction between steroid receptor co-activator-1 and PR, TNPR showed similar potency (EC(50) value of 0.02 nm) and efficacy to MPA and TMG [1].;In vivo: TNPR effectively down-regulated MedChem Express HY-15606

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

Density: 1.3±0.1 g/cm3
Boiling Point: 441.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.7±31.5 °C
Index of Refraction: 1.656
Molar Refractivity: 86.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.93
ACD/KOC (pH 5.5): 1268.31
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.92
ACD/KOC (pH 7.4): 1268.26
Polar Surface Area: 82 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 234.9±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-010  (Modified Grain method)
    Subcooled liquid VP: 3.58E-008 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):  3.341
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.497E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -9.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8086
   Biowin2 (Non-Linear Model)     :   0.9380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2008  (months      )
   Biowin4 (Primary Survey Model) :   3.3937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0344
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2140
 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):  4.77E-006 Pa (3.58E-008 mm Hg)
  Log Koa (Koawin est  ): 13.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.628 
       Octanol/air (Koa) model:  4.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0453 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.2
      Log Koc:  2.034 

 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 = 2.289 (BCF = 194.7)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.349E+007  hours   (3.895E+006 days)
    Half-Life from Model Lake :  1.02E+009  hours   (4.249E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.00176         3.83         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.95            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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