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ChemSpider 2D Image | Methotrexate | C20H22N8O5

Methotrexate

  • Molecular FormulaC20H22N8O5
  • Average mass454.439 Da
  • Monoisotopic mass454.171326 Da
  • ChemSpider ID112728

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-Amethopterin
(2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
(2S)-2-{[(4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}pentandisäure [German]
(2S)-2-{[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}pentanedioic acid
262-213-7 [EINECS]
4-amino-10-methylfolic acid
4-Amino-N10-methylfolic Acid
4-Amino-N10-methylpteroylglutamic Acid
59-05-2 [RN]
70669 [Beilstein]
More...

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

926 [DBID]
C 14377 [DBID]
CL 14377 [DBID]
DRG 0024 [DBID]
EMT 25299 [DBID]
YL5FZ2Y5U1 [DBID]
A6770_SIAL [DBID]
AI3-25299 [DBID]
AIDS006948 [DBID]
AIDS-006948 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      yellow powder OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable, but light sensitive and hygroscopic. Incompatible withstrong acids, strong oxidizing agents. Store at -15C or below. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      Organic Compound; Amine; Amide; Ester; Drug; Nucleic Acid Synthesis Inhibitor; Antineoplastic Agent; Folic Acid Antagonist; Abortifacient Agent; Abortifacient Agent, Nonsteroidal; Antimetabolite; Antimetabolite, Antineoplastic; Antirheumatic Agent; Dermatologic Agent; Enzyme Inhibitor; Immunosuppressive Agent; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D2486
      ORL-RAT LD50 135 mg kg-1, SCU-RAT LD50 58 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      L01BA01 Wikidata Q422232
      L04AX03 Wikidata Q422232
      Safety glasses, good ventilation. OU Chemical Safety Data (No longer updated) More details

    • Target Organs:

      DHFR inhibitor TargetMol T1485

    • Bio Activity:

      ADCs cytotoxin MedChem Express HY-14519
      ADCs cytotoxin Antifolate MedChem Express HY-14519
      Antibody-drug conjugates/ADCs Related MedChem Express HY-14519
      Antibody-drug conjugates/ADCs Related; Cell Cycle/DNA Damage; MedChem Express HY-14519
      Cell Biology Tocris Bioscience 1230
      Cell Cycle Tocris Bioscience 1230
      Cell Cycle Inhibitors Tocris Bioscience 1230
      Cytotoxic agent Tocris Bioscience 1230
      Cytotoxic agent. Inhibits thymidylate synthetase and de novo purine synthesis. Potent folic acid antagonist; inhibits dihydrofolate reductase. Also inhibits Ras carboxyl methylation in DKOB8 cells, le ading to decreased p44 and Akt activation. Tocris Bioscience 1230
      Cytotoxic agent. Inhibits thymidylate synthetase and de novo purine synthesis. Potent folic acid antagonist; inhibits dihydrofolate reductase. Also inhibits Ras carboxyl methylation in DKOB8 cells, leading to decreased p44 and Akt activation. Tocris Bioscience 1230
      DHFR TargetMol T1485
      Enzyme TargetMol T1485
      Methotrexate(WR19039; CL14377) can interfere with the growth of certain cells of the body, especially cells that reproduce quickly, such as cancer cells, bone marrow cells, and skin cells. MedChem Express
      Methotrexate(WR19039; CL14377) can interfere with the growth of certain cells of the body, especially cells that reproduce quickly, such as cancer cells, bone marrow cells, and skin cells.; IC50 Value: ; Target: antifolate; in vitro: In normal T cells, Methotrexate (MTX) produced a dose-dependent reduction in de novo adenosine and guanosine pools with maximal effects (>50%) at 1 microM MTX. MedChem Express HY-14519
      Methotrexate(WR19039; CL14377) can interfere with the growth of certain cells of the body, especially cells that reproduce quickly, such as cancer cells, bone marrow cells, and skin cells.;IC50 Value: ;Target: antifolate;In vitro: In normal T cells, Methotrexate (MTX) produced a dose-dependent reduction in de novo adenosine and guanosine pools with maximal effects (>50%) at 1 microM MTX. In CEM cells, de novo purine synthesis was almost completely blocked by 1 microM MTX. Total purine pools were also reduced in both cell types after MTX treatment [1]. JAR cells underwent apoptosis after exposure to 0.1-2.5 microg/ml MTX for 48 h. Decreased mitochondrial membrane potential was observed both by fluorescence microscopy and FCM. The activation of caspase-9 was increased 4.35+/-0.76-fold in MTX-incubated JAR, while there was no obvious change in the activation of caspase-8 [2].;In vivo: Three, four and five weeks after consecutive administration of MTX (3 mg/kg/day), hydroxyproline con MedChem Express HY-14519

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.738
Molar Refractivity: 119.0±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.24
ACD/LogD (pH 5.5): -3.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 96.5±3.0 dyne/cm
Molar Volume: 295.7±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) =  -1.28
    Log Kow (Exper. database match) =  -1.85
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  783.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  345.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-017  (Modified Grain method)
    MP  (exp database):  195 dec deg C
    Subcooled liquid VP: 9.25E-016 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):  2600
       log Kow used: -1.85 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  800.81 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.473E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.85  (exp database)
  Log Kaw used:  -29.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2140
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3452  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5171
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6667
 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):  1.23E-013 Pa (9.25E-016 mm Hg)
  Log Koa (Koawin est  ): 27.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E+007 
       Octanol/air (Koa) model:  5.51E+014 
   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 = 317.0741 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.288 Min
   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    :  804.2
      Log Koc:  2.905 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.85 (expkow database)

 Volatilization from Water:
    Henry LC:  1.54E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.105E+027  hours   (3.377E+026 days)
    Half-Life from Model Lake : 8.841E+028  hours   (3.684E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.81e-017       0.81         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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