ChemSpider 2D Image | MSX-122 | C16H16N6

MSX-122

  • Molecular FormulaC16H16N6
  • Average mass292.338 Da
  • Monoisotopic mass292.143646 Da
  • ChemSpider ID9862634

More details:

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

1,4-Benzenedimethanamine, N1,N4-di-2-pyrimidinyl- [ACD/Index Name]
897657-95-3 [RN]
MSX-122
N-({4-[(PYRIMIDIN-2-YLAMINO)METHYL]PHENYL}METHYL)PYRIMIDIN-2-AMINE
N,N'-(1,4-Phenylendimethylen)di(2-pyrimidinamin) [German] [ACD/IUPAC Name]
N,N'-(1,4-Phénylènediméthylène)di(2-pyrimidinamine) [French] [ACD/IUPAC Name]
N,N'-[1,4-Phenylenebis(methylene)]di(2-pyrimidinamine) [ACD/IUPAC Name]
N-[(4-{[(PYRIMIDIN-2-YL)AMINO]METHYL}PHENYL)METHYL]PYRIMIDIN-2-AMINE
83704-50-1 [RN]
MSX 122
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

69D634Q702 [DBID]
UNII:69D634Q702 [DBID]
UNII-69D634Q702 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CXCR MedChem Express HY-13696
      GPCR/G protein MedChem Express HY-13696
      GPCR/G protein; MedChem Express HY-13696
      MSX-122 is a novel small molecule and partial CXCR4 antagonist, with potent inhibition of CXCR4/CXCL12 actions (IC50 = 10 nM).; IC50 value: 10 nM ; Target: CXCR4/CXCL12; in vitro: MSX-122 is a partial inhibitor of CXCR4/CXCL12 functions. MedChem Express HY-13696
      MSX-122 is a novel small molecule and partial CXCR4 antagonist, with potent inhibition of CXCR4/CXCL12 actions (IC50 = 10 nM).;IC50 value: 10 nM ;Target: CXCR4/CXCL12;In vitro: MSX-122 is a partial inhibitor of CXCR4/CXCL12 functions. The compelling features of the MSX-122 profile include: (i) potent inhibition of CXCR4/CXCL12 actions (IC50 = 10 nM); (ii) ease of production on a large scale; (iii) effectiveness as an anti-inflammatory and anti-metastatic agent in vivo; and (iv) unique property of blocking homing and recruitment without mobilizing stem cells. MSX-122 blocks invasion and angiogenesis in vitro.;In vivo: MSX-122 attenuates colonic damage in mice with experimental colitis.MSX-122 blocks metastasis in an experimental animal model of breast cancer metastasis. MSX-122 blocks metastasis in two more animal models for metastasis. MedChem Express HY-13696

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

Density: 1.3±0.1 g/cm3
Boiling Point: 566.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.7±32.9 °C
Index of Refraction: 1.708
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.14
ACD/KOC (pH 5.5): 423.99
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.83
ACD/KOC (pH 7.4): 432.75
Polar Surface Area: 76 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 70.8±3.0 dyne/cm
Molar Volume: 222.6±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 7.27E-007 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):  503.1
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -12.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1409
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2092  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5022
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6885
 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):  9.69E-005 Pa (7.27E-007 mm Hg)
  Log Koa (Koawin est  ): 13.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0309 
       Octanol/air (Koa) model:  13.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.528 
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3389 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2905
      Log Koc:  3.463 

 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 = 0.591 (BCF = 3.901)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.55E+010  hours   (1.896E+009 days)
    Half-Life from Model Lake : 4.964E+011  hours   (2.068E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  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       5.99e-007       7.7          1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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