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Inhibitors/Agonists
Protease
Ser/Thr Protease
Gabexate Mesylate
Inhibitors/Agonists
Protease
Ser/Thr Protease

[ CAS No. 56974-61-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 56974-61-9
Chemical Structure| 56974-61-9
Structure of 56974-61-9 * Storage: {[proInfo.prStorage]}
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For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 56974-61-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 56974-61-9 ]

SDS Specification
Alternatived Products of [ 56974-61-9 ]

Product Details of [ 56974-61-9 ]

CAS No. :56974-61-9 MDL No. :MFCD00210299
Formula : C17H27N3O7S Boiling Point : -
Linear Structure Formula :- InChI Key :DNTNDFLIKUKKOC-UHFFFAOYSA-N
M.W : 417.48 Pubchem ID :6604561
Synonyms :
FOY;Gabexate (mesylate)
Chemical Name :Ethyl 4-((6-guanidinohexanoyl)oxy)benzoate methanesulfonate

Calculated chemistry of [ 56974-61-9 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 12
Num. H-bond acceptors : 8.0
Num. H-bond donors : 4.0
Molar Refractivity : 104.62
TPSA : 177.25 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 0.84
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 1.5
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.32
Solubility : 1.98 mg/ml ; 0.00474 mol/l
Class : Soluble
Log S (Ali) : -4.15
Solubility : 0.0299 mg/ml ; 0.0000716 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.36
Solubility : 0.0184 mg/ml ; 0.0000441 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.95

Safety of [ 56974-61-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 56974-61-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 56974-61-9 ]

[ 56974-61-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 56974-61-9 ]
  • [ 120-47-8 ]
  • [ 80693-42-1 ]
Reference： [1]Chemical and Pharmaceutical Bulletin,1989,vol. 37,p. 1595 - 1599
  • 2
  • [ 75-75-2 ]
  • [ 84334-62-3 ]
  • [ 56974-61-9 ]
YieldReaction ConditionsOperation in experiment
77.8 % In acetone at 32℃; 1-7; 1-4 Embodiment 3. the preparation of gabexate mesylate finished product (add the methanesulfonic acid of 10eq, adjust the pH value with the sodium hydroxide solution of 16% with mass percentage concentration)Add 400ml of acetone to the reaction flask, start stirring, add 100g of gabexate carbonate, add 250.7g of methanesulfonic acid dropwise at 32°C, and the system is completely dissolved after about 10 minutes after the dropwise addition.Then lower the temperature to below 10°C and stir, the system begins to precipitate solids, and after the crystallization is complete, filter to obtain the crude product.Add the crude product and acetone to the reaction flask, raise the temperature to dissolve the crude product, add activated carbon and reflux for 10 minutes, filter to remove the activated carbon, adjust the pH of the filtrate to 5.6 with 16% sodium hydroxide solution by mass percent, then cool down to crystallize, and filter with suction , and the filter cake was dried in a decompression drying oven to obtain 84.7 g of a white crystalline powder product with a yield of 77.8%.The measured pH is 5.3, the main peak content of related substances is 99.957%, and the maximum simple impurity is 0.043%.
Reference： [1]Current Patent Assignee: CHONGQING PHARSCIN PHARMACEUTICAL CO., LTD. - CN115141124, 2022, A Location in patent: Paragraph 0041-0083
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