SALT OF NAPHTHYRIDINE CARBOXYLIC ACID DERIVATIVE
20170253588 · 2017-09-07
Assignee
Inventors
- Ae Ri Kim (King of Prussia, PA, US)
- Jin Hwa Lee (King of Prussia, PA, US)
- Ki Sook Park (King of Prussia, PA, US)
- Jong Ryoo Choi (King of Prussia, PA, US)
- Tae Hee Lee (King of Prussia, PA, US)
- Jay Hyok Chang (King of Prussia, PA, US)
- Do Hyun Nam (King of Prussia, PA, US)
- Hoon Choi (King of Prussia, PA, US)
Cpc classification
A61K31/4375
HUMAN NECESSITIES
A61P13/02
HUMAN NECESSITIES
International classification
A61K31/4375
HUMAN NECESSITIES
Abstract
7-(3-Aminomethyl-4-methoxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate and hydrates thereof, processes for their preparation, pharmaceutical compositions comprising them, and their use in antibacterial therapy.
Claims
1. 7-(3-Aminomethyl-4-methoxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate.
2. 7-(3-Aminomethyl-4-methoxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate.nH.sub.2O, wherein n is in the range of from 1 to 4.
3. A compound according to claim 2 wherein n is 1.5.
4. A compound according to claim 2 having peaks at 2θ=8.0, 12.2 and 14.7° in its X-ray diffraction pattern.
5. A compound according to claim 2 having an X-ray diffraction pattern substantially as shown in
6. A compound according to claim 2 where n is 3.
7. A compound according to claim 2 having peaks at 2θ=7.7, and 11.8° in its X-ray diffraction pattern.
8. A compound according to claim 2 having an X-ray diffraction pattern substantially as shown in
9. A compound according to claim 2 which has a moisture content of from 4 to 6%.
10. A compound according to claim 2 which has a moisture content of from 9 to 11%.
11. A pharmaceutical composition comprising a compound according to claim 1, together with a pharmaceutically acceptable carrier or excipient.
12. A compound according to claim 1, for use as a pharmaceutical.
13. A method of treating bacterial infections in humans and animals which comprises administering a therapeutically effective amount of a compound according to claim 1.
14. (canceled)
15. A process for the preparation of a compound according to claim 1, which comprises reacting 7-(3-aminomethyl-4-methoxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid with methanesulfonic acid and crystallizing the resulting compound from solution, and where desired or necessary, adjusting the hydration of the compound.
16. A process for the preparation of a compound according to claim 2, comprising exposing 7-(3-aminomethyl-4-methoxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate anhydrate or a solvate thereof to a relative humidity of at least 75%.
17. A process according to claim 16, wherein the solvate is a solvate with one or more organic solvents selected from C.sub.1-C.sub.4 haloalkanes and C.sub.1-C.sub.8 alcohols.
18. A solvate of 7-(3-aminomethyl-4-methoxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate with one or more organic solvents.
Description
BRIEF DESCRIPTION OF DRAWINGS
[0034] The following examples and figures illustrate the invention but are not intended to limit the scope in any way.
[0035]
[0036]
[0037]
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[0039]
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[0044]
[0045]
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[0047]
BEST MODE FOR CARRYING OUT THE INVENTION
[0048] The present inventors have performed several experiments in order to identify the moisture content and physicochemical property of the methanesulfonate anhydrate and each hydrate, and the results are described in connection with the drawings in the following.
[0049]
[0050] It has been identified that the physical properties of the hydrate are very different from those of the anhydrate.
[0051] For example, by comparing the powder X-ray diffraction patterns of the anhydrate in
[0052] The present inventors also compared the chemical stability under heating of the hydrates with that of the anhydrate in order to identify the influence of hydration on the chemical stability. In this test, the anhydrate and hydrate were each kept at 70° C. for 4 weeks, and the extent of decomposition is analyzed by liquid chromatography. No difference in the extent of decomposition was noticed between the hydrates and the anhydrate, and thus confirming that the hydrate has the same chemical stability as the anhydrate.
[0053] The methanesulfonate anhydrate or a solvate thereof may be converted into a hydrate under appropriate conditions as described above.
[0054] This process can be monitored by the change in the X-ray diffraction pattern of the compound and the decrease in the amount of organic solvent in the compound. Such changes being caused by the water molecules newly intercalated into the crystal structure.
[0055] As can be seen from
[0056] In preparing the hydrate according to the processes described above, the respective hydrates having a different hydration number can be obtained by changing conditions such as humidity, time, temperature, etc. or by changing the recrystallization condition. Such conditions should be adjusted according to whether the starting material is the anhydrate or a solvate, and depending on the nature of the solvate.
[0057] The present invention will be more specifically explained by the following examples and experimental examples. However, it should be understood that the examples are intended to illustrate but not in any manner limit the scope of the present invention.
Example 1: Synthesis of 7-(3-aminomethyl-4-methoxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate anhydrate
[0058] 7-(3-Aminomethyl-4-methyloxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid (3.89 g, 10 mmol) was suspended in a mixture of dichloromethane and ethanol (110 ml, 8:2 v/v). Methanesulfonic acid (0.94 g, 9.8 mmol) was added dropwise and the resulting solution was stirred for 1 hour at 0° C. The resulting solid was filtered, washed with ethanol then dried to give the title compound (4.55).
[0059] m.p.: 195° C. (dec.)
[0060] .sup.1H NMR (DMSO-d.sub.6) δ (ppm): 8.57 (1H, s), 8.02 (1H, d), 7.98 (3H, br), 4.58 (2H, br), 4.39 (1H, m), 3.91 (3H, s), 3.85 (1H, m), 3.71 (1H, m), 3.42 (1H, m), 3.20˜3.10 (2H, m), 1.20˜1.10 (4H, m)
Example 2: Synthesis of 7-(3-aminomethyl-4-methoxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate n=3 hydrate
[0061] A sonicator filled with water was adjusted to 40° C., sealed with a lid and a nitrogen inlet and outlet connected. When the pressure of the dried nitrogen introduced through the inlet was 20 psi the relative humidity of the nitrogen exiting through the outlet was more than 93%. The anhydrate of Example 1 having a moisture content of 2.5% (1.0 g) was introduced into a fritted filter and the humidified nitrogen produced as described above passed through the filter. Samples were taken after 0, 5, 10, 20, 30, and 60 minutes and the moisture content measured. From the results shown in
Example 3: Synthesis of 7-(3-aminomethyl-4-methoxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate n=1.5 hydrate
[0062] The title compound was prepared by the following routes:
[0063] Route A
[0064] The anhydrate of Example 1 (1.0 g) was dissolved in a mixture of water and acetone (17 ml, 10:7 v/v). The solvent was slowly evaporated in darkness leaving the title compound as a solid (0.8 g).
[0065] Route B
[0066] The anhydrate of Example 1 (5.0 g) was added to water (10 ml) and the mixture was heated to 45° C. to aid dissolution. Ethanol (20 ml) was added and the resulting solution stirred then allowed to stand. The resulting solid was filtered and dried under a flow of nitrogen to give the title compound (2.6 g).
Example 4: Synthesis of the hydrate from 7-(3-aminomethyl-4-methoxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate solvate using a humidified nitrogen gas
[0067] A sonicator filled with water was adjusted to 40° C. and was sealed with a lid. Then, a nitrogen inlet and outlet were connected to the vessel. When the pressure of the dried nitrogen introduced through the nitrogen inlet was adjusted to about 20 psi, the relative humidity of the humidified nitrogen gas exiting through the outlet was more than 93%. The solvate (1 g, ethanol 0.11%) of the anhydrate of Example 1 was introduced into a fritted filter and the humidified nitrogen gas prepared as described above was passed through the filter. Samples were taken after 40 minutes, 3.5 and 6 hours, respectively. The change in the amount of residual organic solvent and X-ray diffraction pattern with the lapse of time were examined. After 3.5 hours, it was identified that the product contained the organic solvent in an amount of less than 50 ppm and that the peaks based on the solvate disappeared, whilst the peaks based on the mixture of n=3 hydrate and n=1.5 hydrate appeared.
Example 5: Synthesis of the hydrate from 7-(3-aminomethyl-4-methoxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate solvate using a high relative humidity
[0068] Saturated aqueous potassium nitrate solution was placed in a desiccator, and accordingly the relative humidity inside the desiccator was controlled to 93%. For tests under relative humidity of 11% or 52%, desiccators containing saturated aqueous solutions of lithium chloride and magnesium nitrate, respectively, were prepared. Into the desiccator having a relative humidity of 93% was introduced a solvate (1.9% ethanol) of the anhydrate of Example 1, and into each of the desiccators having a relative humidity of 93%, 52% or 11% was introduced a solvate (0.12% ethanol) of the anhydrate of Example 1. The solvates were stored so as not to directly contact the aforementioned salt solutions. After a certain period of time has passed, samples were taken and subjected to gas chromatography in order to analyze the residual solvent. As a result, it was identified that solvates stored for 4 weeks under a relative humidity of 93% contained the organic solvent in an amount of less than 50 ppm. Also, it was identified by X-ray diffraction pattern that peaks based on the solvates disappeared after 4 weeks. To the contrary, in the case where the samples were stored under a relative humidity of 52% or 11%, the amount of residual organic solvent and X-ray diffraction pattern after 4 weeks were identical with those at the beginning.
Example 6: Synthesis of n=3 hydrates from 7-(3-amino-methyl-4-methoxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate solvates
[0069] Dried nitrogen gas and humidified nitrogen gas having a relative humidity of 78 to 84% were passed over 24 hours, respectively, through 10 g of four different solvates each of which had a different kind and amount of organic solvent from the others. The amount of residual organic solvent was measured and the change in X-ray diffraction pattern was analyzed, the results of which are shown in Table 2. The X-ray diffraction analysis shows that the samples through which dried nitrogen gas was passed remained as the original solvates, while the samples through which humidified nitrogen gas was passed had the same X-ray diffraction pattern and crystallinity as those of the n=3 hydrate obtained by recrystallization.
[0070] The results from this Example suggests that water molecules contained in the humidified nitrogen gas replace the organic solvents in the solvate. This suggestion is also supported by the change in X-ray diffraction pattern influenced by a relative humidity.
TABLE-US-00002 TABLE 2 The kind and amount of the residual organic solvent The kind and amount of the after humidified residual organic solvent after nitrogen gas (78~84% dried nitrogen gas has passed RH) has passed for 24 Sample No. for 24 hours hours 1 Methylene chloride 1.14%, 0.08% Ethanol 3.73% <50 ppm 2 Isopropanol 0.45% 0.06% 3 2-Isopropanol 0.24% 0.04% 4 2-Methyl-2-propanol 0.07% 0.01% Ethanol 0.06% <50 ppm
Example 7: Synthesis of the Ethanolate Containing Ethanol 0.11%
[0071] The anhydrate of Example 1 (5.0 g) was added to a solvent mixture of ethanol (25 ml) and water (25 ml) and the mixture was heated to 50° C. to facilitate dissolution. Then, the solution was cooled slowly to −3° C. and allowed to stand at that temperature for about 3 hours. The resulting solid was filtered and washed with a solvent mixture of ethanol and water (16.5 ml, ethanol:water=20:8, v/v) to give the title compound quantitatively.
Test Example 1: Moisture Sorption of the Anhydrate of Example 1
[0072] The moisture sorption velocity and the equilibrium moisture content of the anhydrate of Example 1 was determined by means of an automatic moisture sorption analyzer (MB 300G Gravimetric Sorption Analyzer). This instrument produces a specific relative humidity at a specific temperature and continuously records the weight change of a sample due to adsorption or desorption of moisture as measured by a micro balance inside the instrument. The anhydrate of Example 1 (16 mg) was loaded onto the micro balance and the moisture contained in the sample removed under a stream of dried nitrogen at 50° C. A weight change of less than 5 μg per 5 minutes was the criterion for complete dryness. Thereafter, the inner temperature was adjusted to 25° C. and the sample tested at 5% intervals whilst varying the humidity from 0 to 95%. The sample was considered to have reached equilibrium when the weight change was less than 5 μg per 5 minutes.
Test Example 2: Thermal Analysis of the Anhydrate of Example 1 and n=Hydrate of Example 2
[0073] For the Differential Scanning Calorimetry, METTLER TOLEDO DSC821e and METTLER TOLEDO STARe System were used. The sample (3.7 mg) was weighed into the aluminum pan which was then press sealed with an aluminum lid. Three tiny needle holes were made on the lid and the sample tested by heating from normal temperature to 250° C. at a rate of 10° C./min. As can be seen from
[0074] In the thermogravimetric analysis, SEIKO TG/DTA220 was used. The sample (3.8 mg) was weighed into an aluminum pan and was heated from normal temperature to 250° C. at a rate of 10° C./min according to the temperature raising program. As can be seen from
Test Example 3: Equilibrium Moisture Content Determination of Hydrates
[0075] Six saturated aqueous salt solutions were introduced into each desiccator to control the inner relative humidity to a specific value as shown in Table 3. Then, equilibrium moisture contents of n=3 hydrate and n=1.5 hydrate of Examples 2 and 3, respectively, were determined at several relative humidities.
TABLE-US-00003 TABLE 3 Saturated salt solutions inside the desiccator Salt Solution Relative Humidity (%) at 25° C. Potassium Acetate 23 Magnesium Chloride 33 Potassium Carbonate 43 Magnesium Nitrate 52 Sodium Nitrite 64 Sodium Chloride 75
[0076] The sample (100 mg) was spread on a pre-weighed Petri dish and the total weight was accurately measured, then three of the sample were placed in each desiccator of Table 3. The desiccators were allowed to stand at normal temperature for 7 days and then the sample was taken to be weighed. After 13 days, one of the three samples inside each desiccator was taken and the moisture content of each was measured by the thermogravimetric analysis described in Test Example 2. Equilibrium moisture content at each relative humidity is represented in
Test Example 4: X-Ray Diffraction Analysis
[0077] The anhydrate of Example 1, n=3 hydrate of Example 2 and n=1.5 hydrate of Example 3 (50 mg of each) were thinly spread on the sample holder, X-ray diffraction analysis (35 kV×20 mA Rigaku Gergeflex D/max-III C) were performed under the conditions listed below. [0078] scan speed (2θ) 5°/min [0079] sampling time: 0.03 sec [0080] scan mode: continuous [0081] 2θ/θ reflection [0082] Cu-target (Ni filter)
[0083] Results of X-ray diffraction analyses on the anhydrate, n=3 hydrate, and the n=1.5 hydrate are shown in
[0084] According to a further aspect of the invention we provide 7-(3-aminomethyl-4-methoxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate having an X-ray diffraction pattern substantially as shown in
[0085] We also provide 7-(3-aminomethyl-4-methoxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate hydrate having peaks at 2θ=8.0, 12.2 and 14.7° in its X-ray diffraction pattern; and 7-(3-aminomethyl-4-methoxy-iminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate hydrate having peaks at 2 θ=7.7 and 11.8° in its X-ray diffraction pattern.
[0086] The change of crystallinity during the conversion from the solvate to the hydrate in Examples 4 and 5 was identified by X-ray diffraction analysis under the same conditions as mentioned above (see,
Test Example 5: Chemical Stability
[0087] The chemical stability of the n=3 hydrate of Example 2 and the n=1.5 hydrate of Example 3 and the anhydrate of Example 1 were compared at elevated temperature in order to determine the effect on chemical stability of the extent of hydration.
[0088] The anhydrate and each of the hydrates were introduced into a glass vial and maintained at 70° C. The extent of decomposition with elapsed time was analyzed by liquid chromatography. The results obtained are shown in Table 4.
TABLE-US-00004 TABLE 4 Thermal stability with elapsed time (at 70° C., Unit: %) Time (week) Sample Initial 1 2 3 4 Anhydrate 100 99.8 98.6 97.7 96.7 n = 3 hydrate 100 102.4 100.7 99.2 99.2 n = 1.5 hydrate 100 97.3 95.8 97.2 96.2
[0089] As can be seen from Table 4, the n=3 hydrate and the n=1.5 hydrate both show the same degree of chemical stability as the anhydrate.
Test Example 6: In Vitro Antibacterial Activity
[0090] In order to determine whether 7-(3-aminomethyl-4-methyloxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate has the same antibacterial activity as the free base, in vitro antibacterial activity of the methanesulfonate was measured using agar medium dilution method. The results are shown in Tables 5. The minimum inhibitory concentration (MIC, μg/ml) was simply calculated in the ratio of weight without considering the molecular weight, and ciprofloxacin was chosen as the control
TABLE-US-00005 TABLE 5 In vitro Antibacterial activity (Minimum Inhibitory Concentration: MIC, μg/ml) Methanesulfonic Test Strains acid salt Ciprofloxacin Staphylococcus aureus 6538p 0.016 0.13 Staphylococcus aureus giorgio 0.016 0.13 Staphylococcus aureus 77 0.031 0.25 Staphylococcus aureus 241 4 128 Staphylococcus aureus epidermidis 0.016 0.13 887E Staphylococcus aureus epidermidis 4 128 178 Staphylococcus aureus faecalis 0.13 0.5 29212 Bacillus subtilis 6633 0.016 0.031 Micrococcus luteus 9431 0.13 2 Escherichia coli 10536 0.008 <0.008 Escherichia coli 3190Y 0.008 <0.008 Escherichia coli 851E 0.016 <0.008 Escherichia coli TEM3 3455E 0.25 0.5 Escherichia coli TEM5 3739E 0.13 0.13 Escherichia coli TEM9 2639E 0.031 0.016 Pseudomonas aeruginosa 1912E 0.25 0.13 Pseudomonas aeruginosa 10145 0.5 0.5 Acinetobacter calcoaceticus 15473 0.031 0.25 Citrobacter diversus 2046E 0.031 0.016 Enterobacter cloacae 1194E 0.031 0.016 Enterobacter cloacae P99 0.016 <0.008 Klebsiella aerogenes 1976E 0.13 0.13 Klebsiella aerogenes 1082E 0.031 0.016 Proteus vulgaris 6059 0.25 0.031 Seratia marsecence 1826E 0.13 0.063 Salmonella thypimurium 14028 0.031 0.031
Test Example 7: Water Solubility of the Anhydrate of Example 1
[0091] The water solubility of the free base and various salts of 7-(3-aminomethyl-4-methoxyiminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid, including the methanesulfonate of Example 1, was measured at 25° C. The results are shown in Table 6.
TABLE-US-00006 TABLE 6 Water Solubility (at 25° C.) Solubility in water Sample (mg/ml) Free form 0.007 Tartrate 6.7 Sulfurate 11.4 p-Toluenesulfonate 7.5 Methanesulfonate >30
[0092] As can be seen, the methanesulfonate shows increased water solubility compared to that of the tartrate, the sulfurate, and the p-toluenesulfonate and the free base.