ChemSpider 2D Image | mavorixafor | C21H27N5

mavorixafor

  • Molecular FormulaC21H27N5
  • Average mass349.473 Da
  • Monoisotopic mass349.226654 Da
  • ChemSpider ID9431613
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1,4-Butanediamine, N1-(1H-benzimidazol-2-ylmethyl)-N1-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]- [ACD/Index Name]
558447-26-0 [RN]
mavorixafor [INN]
mavorixafor [French] [INN]
mavorixafor [Spanish] [INN]
mavorixaforum [Latin] [INN]
N-(1H-Benzimidazol-2-ylmethyl)-N-[(8S)-5,6,7,8-tetrahydro-8-chinolinyl]-1,4-butandiamin [German] [ACD/IUPAC Name]
N-(1H-Benzimidazol-2-ylméthyl)-N-[(8S)-5,6,7,8-tétrahydro-8-quinoléinyl]-1,4-butanediamine [French] [ACD/IUPAC Name]
N-(1H-Benzimidazol-2-ylmethyl)-N-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]-1,4-butanediamine [ACD/IUPAC Name]
马伏沙福 [Chinese] [INN]
More...

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

0G9LGB5O2W [DBID]
AMD-070 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 096060
    • Bio Activity:

      AMD-070 is a potent and selective antagonist of CXCR4 with an IC50 value of 13 nM in a CXCR4 125I-SDF inhibition binding assay; inhibit the replication of T-tropic HIV-1 (NL4.3 strain) in MT-4 cells a nd PBMCs. MedChem Express
      AMD-070 is a potent and selective antagonist of CXCR4 with an IC50 value of 13 nM in a CXCR4 125I-SDF inhibition binding assay; inhibit the replication of T-tropic HIV-1 (NL4.3 strain) in MT-4 cells and PBMCs.; IC50 Value: 13 nM; Target: CXCR4; anti HIV; AMD-070 is an investigational drug that is being studied for the treatment of HIV infection. MedChem Express HY-50101
      AMD-070 is a potent and selective antagonist of CXCR4 with an IC50 value of 13 nM in a CXCR4 125I-SDF inhibition binding assay; inhibit the replication of T-tropic HIV-1 (NL4.3 strain) in MT-4 cells and PBMCs.;IC50 Value: 13 nM;Target: CXCR4; anti HIVAMD-070 is an investigational drug that is being studied for the treatment of HIV infection. AMD-070 belongs to a class (group) of HIV drugs called entry and fusion inhibitors.2 Entry and fusion inhibitors block HIV from getting into and infecting certain cells of the immune system. This prevents HIV from multiplying and can reduce the amount of HIV in the body. AMD-070 inhibited the replication of T-tropic HIV-1 (NL4.3 strain) in MT-4 cells and PBMCs with an IC(50) of 2 and 26 nM, respectively, while remaining noncytotoxic to cells at concentrations exceeding 23 microM.AMD-070 works by attaching to one of two proteins on the surface of the immune cells. These proteins are called the CCR5 and CXCR4 coreceptors. AMD-070 attaches to t MedChem Express HY-50101
      CXCR MedChem Express HY-50101
      GPCR/G protein MedChem Express HY-50101
      GPCR/G protein; Immunology/Inflammation; MedChem Express HY-50101

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

Density: 1.2±0.1 g/cm3
Boiling Point: 597.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.9±30.1 °C
Index of Refraction: 1.656
Molar Refractivity: 105.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.02
Polar Surface Area: 71 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 287.5±5.0 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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-012  (Modified Grain method)
    Subcooled liquid VP: 3.77E-010 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):  1.883e+004
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2780.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.614E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -15.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4298
   Biowin2 (Non-Linear Model)     :   0.0159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9075  (months      )
   Biowin4 (Primary Survey Model) :   3.0115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2391
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3205
 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):  5.03E-008 Pa (3.77E-010 mm Hg)
  Log Koa (Koawin est  ): 17.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.7 
       Octanol/air (Koa) model:  1.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.6078 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.838E+005
      Log Koc:  5.993 

 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 = 0.949 (BCF = 8.883)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.499E+014  hours   (1.041E+013 days)
    Half-Life from Model Lake : 2.726E+015  hours   (1.136E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       1.15e-007       1.09         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr




                    

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