ChemSpider 2D Image | JNJ-7777120 | C14H16ClN3O

JNJ-7777120

  • Molecular FormulaC14H16ClN3O
  • Average mass277.749 Da
  • Monoisotopic mass277.098175 Da
  • ChemSpider ID4090750

More details:

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

(5-Chlor-1H-indol-2-yl)(4-methyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(5-Chloro-1H-indol-2-yl)(4-methyl-1-piperazinyl)methanone [ACD/IUPAC Name]
(5-Chloro-1H-indol-2-yl)(4-méthyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
(5-chloro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
1-((5-chloro-1H-indol-2-yl)carbonyl)-4-methylpiperazine
1-[(5-Chloro-1H-indol-2-yl)carbonyl]-4-methyl-piperazine
459168-41-3 [RN]
4H1AU2V37X
5-CHLORO-2-(4-METHYLPIPERAZINE-1-CARBONYL)-1H-INDOLE
JNJ7777120
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of Ortho-McNeil-Janssen Pharmaceuticals, Inc. Tocris Bioscience 4021

    • Target Organs:

      Histamine Receptor antagonist TargetMol T2232

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4021
      GPCR/G protein MedChem Express HY-13508
      GPCR/G protein; MedChem Express HY-13508
      Histamine H4 receptor TargetMol T2232
      Histamine H4 receptor antagonist; displays high affinity (Ki = 4.5 nM) and is >1000-fold selective for H4 over other histamine receptors. Tocris Bioscience 4021
      Histamine H4 Receptors Tocris Bioscience 4021
      Histamine Receptor MedChem Express HY-13508
      Histamine Receptors Tocris Bioscience 4021
      JNJ-7777120 is a selective H4R antagonist with Ki of 4 ?1 nM, exhibits >1000-fold selectivity over the other histamin receptors.; IC50 value: 4 ?1 nM (Ki) [1] ; Target: histamine H4 receptor; in vitro: JNJ-7777120 prevents fibronectin-induced lung fibroblast migration, thus suggesting that H4R could represent an attractive target for the development of new drugs for lung fibrosis treatment .[2]; in vivo: JNJ 7777120 blocks histamine-induced chemotaxis and calcium influx in mouse bone marrow-derived mast cells. MedChem Express HY-13508
      JNJ-7777120 is a selective H4R antagonist with Ki of 4 ?1 nM, exhibits >1000-fold selectivity over the other histamin receptors.;IC50 value: 4 ?1 nM (Ki) [1] ;Target: histamine H4 receptor;In vitro: JNJ-7777120 prevents fibronectin-induced lung fibroblast migration, thus suggesting that H4R could represent an attractive target for the development of new drugs for lung fibrosis treatment .[2];In vivo: JNJ 7777120 blocks histamine-induced chemotaxis and calcium influx in mouse bone marrow-derived mast cells. In addition, it can block the histamine-induced migration of tracheal mast cells from the connective tissue toward the epithelium in mice. JNJ 7777120 significantly blocks neutrophil infiltration in a mouse zymosan-induced peritonitis model. [3] MedChem Express HY-13508
      Neuroscience TargetMol T2232
      Selective H4 receptor antagonist Tocris Bioscience 4021

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

Density: 1.3±0.1 g/cm3
Boiling Point: 477.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.3±28.7 °C
Index of Refraction: 1.656
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.70
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 5.83
ACD/KOC (pH 7.4): 113.50
Polar Surface Area: 39 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 210.0±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-006 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):  628.2
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5220.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -13.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4378
   Biowin2 (Non-Linear Model)     :   0.0771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0698  (months      )
   Biowin4 (Primary Survey Model) :   3.1991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0460
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1503
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 15.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.3156 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4545
      Log Koc:  3.658 

 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 = 0.580 (BCF = 3.801)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.588E+012  hours   (1.078E+011 days)
    Half-Life from Model Lake : 2.824E+013  hours   (1.176E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       6.13e-009       1.64         1000       
   Water     31              1.44e+003    1000       
   Soil      68.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.6e+003 hr

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