ChemSpider 2D Image | Vipadenant | C16H15N7O

Vipadenant

  • Molecular FormulaC16H15N7O
  • Average mass321.337 Da
  • Monoisotopic mass321.133820 Da
  • ChemSpider ID10620930

More details:

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

3-(4-Amino-3-methylbenzyl)-7-(2-furyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amin [German] [ACD/IUPAC Name]
3-(4-Amino-3-methylbenzyl)-7-(2-furyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine [ACD/IUPAC Name]
3-(4-Amino-3-méthylbenzyl)-7-(2-furyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine [French] [ACD/IUPAC Name]
3-[(4-amino-3-methylphenyl)methyl]-7-(furan-2-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
3H-1,2,3-Triazolo[4,5-d]pyrimidin-5-amine, 3-[(4-amino-3-methylphenyl)methyl]-7-(2-furanyl)- [ACD/Index Name]
442908-10-3 [RN]
LDR3USH1NJ
Vipadenant [INN] [USAN]
Vipadenant [Spanish] [INN]
Vipadénant [French] [INN]
More...

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

9329 [DBID]
BIIB014 [DBID]
CEB-4520 [DBID]
V-2006 [DBID]
VER-11135 [DBID]
VER-A00049 [DBID]
VER-A00-11 [DBID]
VER-ADO-49 [DBID]
BIIB 014 [DBID]
V2006 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Adenosine Receptor TargetMol T2373

    • Bio Activity:

      Adenosine Receptor MedChem Express HY-10857
      Adenosine Receptor TargetMol T2373
      GPCR/G protein MedChem Express HY-10857
      GPCR/G Protein TargetMol T2373
      GPCR/G protein; MedChem Express HY-10857
      Vipadenant(BIIB-014) is an adenosine A2a antagonist with Ki of 1.3 nM; less potent for A1(Ki=69 nM). MedChem Express
      Vipadenant(BIIB-014) is an adenosine A2a antagonist with Ki of 1.3 nM; less potent for A1(Ki=69 nM).; IC50 value:; Target: A2A antagonist; Vipadenant showed excellent binding affinity for A2A and had modest selectivity against A1 and A2B (Ki = 63 nM), while it showed good selectivity against A3 (Ki = 1005 nM). MedChem Express HY-10857
      Vipadenant(BIIB-014) is an adenosine A2a antagonist with Ki of 1.3 nM; less potent for A1(Ki=69 nM).;IC50 value:;Target: A2A antagonistVipadenant showed excellent binding affinity for A2A and had modest selectivity against A1 and A2B (Ki = 63 nM), while it showed good selectivity against A3 (Ki = 1005 nM). Vipadenant was able to increase contralateral rotations in 6-OHDA lesioned rats when dosed orally in combination with apomorphine at 3 and 10 mg/kg. MedChem Express HY-10857

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 668.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.1±34.3 °C
Index of Refraction: 1.796
Molar Refractivity: 87.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 4.95
ACD/KOC (pH 5.5): 107.26
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.28
ACD/KOC (pH 7.4): 114.56
Polar Surface Area: 122 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 69.7±7.0 dyne/cm
Molar Volume: 204.9±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-011  (Modified Grain method)
    Subcooled liquid VP: 2.56E-009 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):  485.7
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  530.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -12.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1817
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1443  (months      )
   Biowin4 (Primary Survey Model) :   3.0988  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5242
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6712
 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):  3.41E-007 Pa (2.56E-009 mm Hg)
  Log Koa (Koawin est  ): 14.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79 
       Octanol/air (Koa) model:  37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.6650 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.14E+005
      Log Koc:  5.057 

 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 = 0.452 (BCF = 2.829)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.046E+011  hours   (8.524E+009 days)
    Half-Life from Model Lake : 2.232E+012  hours   (9.299E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.49e-005       1.21         1000       
   Water     34.6            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement