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[ CAS No. 19387-91-8 ] {[proInfo.proName]}

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Chemical Structure| 19387-91-8
Chemical Structure| 19387-91-8
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Gosecki, Mateusz ; Urbaniak, Malgorzata ; Martinho, Nuno , et al. DOI: PubMed ID:

Abstract: Polymers, including non-linear copolymers, have great potential in the development of drug delivery systems with many advantages, but the design requires optimizing polymer-drug interactions. Mol. dynamics (MD) simulations can provide insights into polymer-drug interactions for designing delivery systems, but mimicking formulation processes such as drying is often not included in in silico studies. This study demonstrates an MD approach to model drying of systems comprising either hydrophilic tinidazole or hydrophobic clotrimazole drugs with amphiphilic hyperbranched copolyethers. The simulated drying protocol was critical for elucidating drug encapsulation and binding mechanisms. Exptl., two polymers were synthesized and shown to encapsulate clotrimazole with up to 83% efficiency, guided by interactions with the hydrophobic core observed in simulations. In contrast, tinidazole is associated with surface regions, indicating capacity differences between drug types. Overall, this work highlights MD simulation of the drying process as an important tool for predicting drug-polymer complex behavior. The modelled formulation protocol enabled high encapsulation efficiency and opened possibilities for the design of delivery systems based on computationally derived binding mechanisms. This demonstrates a computational-exptl. approach where simulated drying was integral to elucidating interactions and developing optimized complexes, emphasizing the value of mol. modeling for the development of drug delivery formulations.

Keywords: hydrophobic drug ; encapsulation ; molecular dynamics simulation ; clotrimazole ; unimolecular micelles ; star-hyperbranched copolymer ; polyether

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Product Details of [ 19387-91-8 ]

CAS No. :19387-91-8 MDL No. :MFCD00057217
Formula : C8H13N3O4S Boiling Point : -
Linear Structure Formula :- InChI Key :HJLSLZFTEKNLFI-UHFFFAOYSA-N
M.W : 247.27 Pubchem ID :5479
Synonyms :
CP 12,574;CP12574;Tricolam;Teofarma;Simplotan;Fasygin;Fasigyne;Fasigyn;Fasigin;Farmasierra;Bioshik
Chemical Name :1-(2-(Ethylsulfonyl)ethyl)-2-methyl-5-nitro-1H-imidazole

Calculated chemistry of [ 19387-91-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.62
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.66
TPSA : 106.16 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : -0.35
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : -1.43
Consensus Log Po/w : 0.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.05
Solubility : 21.8 mg/ml ; 0.0883 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 9.46 mg/ml ; 0.0383 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.71
Solubility : 4.81 mg/ml ; 0.0195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.73

Safety of [ 19387-91-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 19387-91-8 ]

* 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 [ 19387-91-8 ]

[ 19387-91-8 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 19387-91-8 ]
  • [ 25459-12-5 ]
YieldReaction ConditionsOperation in experiment
70% With dioxouranium(VI) acetate hydrate; o-xylene; oxygen; In water; acetonitrile; for 24h;Irradiation; General procedure: In a 25mL reaction tube, add uranyl acetate hydrate (1.7mg, 4 * 10-3mmol),4-methylphenyl (n-butyl) sulfide (36.0 mg, 0.2 mmol), water (36 mg, 2 mmol), o-xylene (0.2 mL), acetonitrile (1 mL), evacuate for oxygen,Stir for 24 hours under three 2 watt LED lights,After the reaction is completed, it is dried, filtered, and concentrated.Column chromatography (PE / EA = 2/1) separated as colorless liquid 3a (39.0 mg, 92%)
...5, 406, 459, 460, 461, 462, 493, 562, 568 or 673 is preferred; Compound No. 28, 29, 43, 54, 135, 136, 137, 138, 139, 140, 141, 142, 157, 158, 159, 160, 161, 162, 163, 175, 177, 178, 179, 180, 181, 182, 183, 191, 196, 197, 198, 290, 291, 292, 293, 294, 295, 296, 402, 459 or 673 is more preferred; 43) 4-(2-nitro-1H-imidazol-1-yl)ethylmorpholine (general name: Nimorazole), 135) 1,2-dimethyl-5-nitro-1H-imidazole (general name: Dimetridazole), 157) 2-(2-methyl-5-nitroimidazol-1-yl)ethanol (general name: Metronidazole), 163) 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole (general name: Tinidazole), 176) methyl (2-(2-methyl-5-nitroimidazol-1-yl)ethylthio-carbamate (general name: Carnidazole), 183) 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (general name: Secnidazole),
EXAMPLE 3 1-(2'-(ethylsulfonyl)-Ethyl]-2-Methyl-5-Nitroimidazole 5.83 g. (25 m moles) of 1-(2'-bromoethyl)-2-methyl-5-nitroimidazole is dissolved in 50 ml. of dimethylsulfoxide and 5.48 g. (30 m mole) of the sodium salt of ethyl sulfinic acid (CH3 CH2 SO2 Na) is added. The reaction mixture is maintained for 21/2 hours at 100-110 C. thereafter the solvent is removed under vacuum and the solid residue is washed with water and recrystallized from ethanol. The yield is 2.28 (37%) of 1-[2'-(ethylsulfonyl)-ethyl]-2-methyl-5-nitroimidazole, M.P. 124-126 C. Analysis: C8 H15 N3 O4 S (MW=247.3)-- Calculated: C:38.86, H:5.30, N:16.99, S:12.97%. Found: C: 38.69, H:5.42, N:18.21, S:13.02%. IR (KBr): 3130, 2910, 2955, 2520, 1778, 1450, 1427, 1364, 1300, 1265, 1190, 1122, 875, k30, 819, 784 and 740 cm-1.
EXAMPLE 6: 1-[2'-(Ethylsulfonyl)-Ethyl]-2-Methyl-5-Nitroimidazole 2.25 g. (8 m moles) of 1-(2'-iodoethyl)-2-methyl-5-nitroimidazole is dissolved in 40 ml. of dimethylformamide and while stirring at 60 C., 2.79 g. (24 m moles) of sodium ethylsulfinate (NaSO2 C2 H5) is added during 21/2 hours. The reaction mixture then is stirred for 3 hours at 60 C. and the dimethylformamide is distilled under vacuum (24 to 25, 0.7 mm Hg). The residue is dissolved in 40 ml. of water and extracted with 4 * 40 ml. portions of ethyl acetate. The extract is dried over Na2 SO4 and vaporized. The oily residue spontaneously crystallized into crystals which are suspended in benzene and filtered with suction 1.174 g (59.2%) of 1-[2'-(ethylsulfonyl)-ethyl]-2-methyl-5-nitroimidazole is obtained, M.P. 122-126 C. After recrystallization from 96% ethanol, the melting point is increased to 124.5- 126.5 C.
These compounds and their preparation, are disclosed in U.S. Pat. No. 3,376,311 issue Apr. 2, 1966 to Kenneth Butler. Typical of these compounds are: 1-(2-ethylsulfonylethyl)-5-nitroimidazole 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole 1-(2-propylsulfonylethyl)-2-methylnitroimidazole 1-(2-methylsulfonylethyl)-2-methyl-5-nitroimidazole 1-(2-isopropylsulfonylethyl)-2-methyl-5-nitroimidazole
, in which the chemical compound is a nitroimidazole derivative selected from the group consisting of 2-methyl-5-nitroimidazole-1-ethanol (Metronidazole); 1-[2-(ethylsulphonyl)ethyl]-2-methyl-5-nitroimidazole (Tinidazole); 4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine (Nimorazole); 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (Omidazole); and N-benzyl-2-(2-nitroimidazol-1-yl)acetamide (Benznidazole).
In a fourth preferred embodiment, the chemical compound having IKCa inhibitory activity for use according to the invention is a nitroimidazole derivative selected from the group consisting of 2-methyl-5-nitroimidazole-1-ethanol (Metronidazole); 1-[2-(ethylsulphonyl)ethyl]-2-methyl-5-nitroimidazole (Tinidazole); 4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine (Nimorazole); 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (Omidazole), and N-benzyl-2-(2-nitroimidazol-1-yl)acetamide (Benznidazole).

  • 4
  • [ 10025-99-7 ]
  • [ 19387-91-8 ]
  • [ 84431-12-9 ]
  • 5
  • [ 19387-91-8 ]
  • [ 147597-72-6 ]
  • 6
  • [ 19387-91-8 ]
  • 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazolium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With hydrogenchloride; In methanol; To a solution of <strong>[19387-91-8]tinidazole</strong> (100 mg, 0.4 mmol) in MeOH (20 ml), HCl conc. (0.04 ml) was added. The solvent was evaporated and colorless crystals were obtained (100 mg, 88%). Dec. 164 C. NMR (D2O, delta ppm), 1H: 8.49 (s, 1H, H4), 4.97 (br t, 3J 3.2 Hz, 2H, H6), 4.81 (br s, 1H, NH), 3.79 (br t, 3J 3.2 Hz, 2H, H7), 3.25 (q, 3J 7.0 Hz, 2H, H8), 2.77 (s, 3H, CH3), 1.26 (t, 3J 7.0 Hz, 3H, H9); 13C: 149.8 (C2), 138.2 (C5), 123.1 (C4), 49.1 (C7), 48.3 (C8), 40.5 (C6), 12.0 (CH3), 5.6 (CH3). Anal. Calc. for [C8H14N3SO4Cl]: C, 33.87; H, 4.97; N, 14.81. Found: C, 33.79; H, 5.26; N, 14.53%.
  • 7
  • [ 19387-91-8 ]
  • [ 7646-85-7 ]
  • [Zn(tinidazole)2Cl2] [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% In ethanol; for 4h;Reflux; ZnCl2 (273 mg, 2.0 mmol) in 25 ml ethanol was mixed with <strong>[19387-91-8]tinidazole</strong> (234 mg, 1.0 mmol). The mixture was refluxed for 4 h. On cooling a white precipitate was produced, it was filtered off and washed with cold ethanol. From the mother liquid colorless crystals suitable for X-ray diffraction were obtained within a week (267 mg, 85%). Anal. Found: C, 30.99; H, 4.71; N, 13.40; S, 10.09. Anal. Calc. for C16H26N6S2O8Cl2Zn: C, 30.46; H, 4.15; N, 13.32; S, 10.17%. IR (nu cm-1): 1563 nu(C=N).
  • 8
  • [ 19387-91-8 ]
  • zinc dibromide [ No CAS ]
  • [Zn(tinidazole)2Cl2] [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% In ethanol; for 4h;Reflux; ZnBr2 (454 mg, 2.0 mmol) in 25 ml ethanol was mixed with <strong>[19387-91-8]tinidazole</strong> (234 mg, 1.0 mmol). The mixture was refluxed for 4 h and then left to stand at rt. A white precipitate was produced, it was filtered off and washed with cold ethanol. From the mother liquid colorless crystals suitable for X-ray diffraction were obtained within a week (295 mg, 82%). Anal. Found: C, 27.18; H, 3.92; N, 11.87; S, 8.88. Anal. Calc. for C17H29N6S2O8.5Br2Zn: C, 26.95; H, 3.85; N, 11.64; S, 8.55%. IR (nu cm-1): 1561 nu(C=N).
  • 9
  • copper(II) choride dihydrate [ No CAS ]
  • [ 19387-91-8 ]
  • [Cu(tinidazole)2Cl2] [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% In ethanol; for 4h;Reflux; CuCl2·2H2O (170 mg, 1.0 mmol) in 20 ml ethanol was mixed with a hot ethanolic solution of <strong>[19387-91-8]tinidazole</strong> (234 mg, 1.0 mmol). The mixture was refluxed for 4 h, on cooling, a green precipitate was produced and it was filtered off. After 24 h, from the mother liquid green crystals were obtained, suitable for X-ray diffraction. Both, the green precipitate and the green crystals corresponded to compound 1 (315 mg, 98%). Anal. Found C, 30.74; H, 4.23; N, 13.64; S, 10.13. Anal. Calc. for C16H26N6S2O8Cl2Cu: C, 30.55; H, 4.17; N, 13.36; S, 10.20%. IR (nu cm-1): 1558 nu(C=N). mu = 2.03 BM.
  • 10
  • [ 6046-93-1 ]
  • [ 19387-91-8 ]
  • [ 1270038-76-0 ]
YieldReaction ConditionsOperation in experiment
70% In methanol; at 50℃; for 8h; The complex of tnz, [Cu2(OAc)4(tnz)2], was prepared according to the methods described for mnz. Tnz (0.494 g, 2.00 mM) was added to a solution of Cu(OAc)2*H2O (0.399 g, 2.00 mM) in hot methanol (25 mL). The mixture was heated under reflux at ~50 C for 8 h. After a week, a green crystalline compound was obtained by slow evaporation of the solvent which was filtered and recrystallized.
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