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Inhibitors/Agonists
Membrane Transporter/Ion Channel
Potassium Channel
Azimilide 2HCl
Inhibitors/Agonists
Membrane Transporter/Ion Channel
Potassium Channel

[ CAS No. 149888-94-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 149888-94-8
Chemical Structure| 149888-94-8
Structure of 149888-94-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 149888-94-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 149888-94-8 ]

SDS Specification
Alternatived Products of [ 149888-94-8 ]

Product Details of [ 149888-94-8 ]

CAS No. :149888-94-8 MDL No. :MFCD00918091
Formula : C23H30Cl3N5O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 530.88 Pubchem ID :-
Synonyms :
NE-10064 dihydrochloride;Azimilide (hydrochloride);NE 10064;Azimilide dihydrochloride
Chemical Name :1-(((5-(4-Chlorophenyl)furan-2-yl)methylene)amino)-3-(4-(4-methylpiperazin-1-yl)butyl)imidazolidine-2,4-dione dihydrochloride

Calculated chemistry of [ 149888-94-8 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.43
Num. rotatable bonds : 8
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 153.22
TPSA : 72.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.81
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.87
Solubility : 0.000711 mg/ml ; 0.00000134 mol/l
Class : Moderately soluble
Log S (Ali) : -6.07
Solubility : 0.000455 mg/ml ; 0.000000857 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.77
Solubility : 0.000895 mg/ml ; 0.00000169 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.34

Safety of [ 149888-94-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 149888-94-8 ]

* 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 [ 149888-94-8 ]

[ 149888-94-8 ] Synthesis Path-Downstream   1~4

YieldReaction ConditionsOperation in experiment
In methanol; water; at 60 - 80℃;Purification / work up; Example 4: Preparation of anhydrate form of azimilide[0065] Heat 1.7 grams (anhydrous basis) of azimilide and 5.1 mis water until azimilide dissolves. A suggested target temperature for heating to dissolution is 60-800C. Upon dissolution, an option exists to hot filter the solution may to remove insoluble impurities. Add 26 mis methanol and maintain a temperature of 600C. Ripen the crystals at approximately 600C as needed to ensure phase purity of the anhydrate form. Isolate by filtering hot and rinsing with a small volume of methanol. Allow the wet cake to dry either at room temperature or with gentle heat (up to 600C). In some cases, vacuum may be useful to assist in drying.
  • 2
  • [ 149888-94-8 ]
  • (E)-1-[[[5-(4-chlorophenyl)-2-furanyl]methylene]amino]-3-[4-(4-methyl-1-piperazinyl)butyl]-2,4-imidazolidinedione dihydrochloride hemi-hydrate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With water; In acetone; at -5 - 80℃;Product distribution / selectivity; Example 1 : Preparation of hemi-hydrate form of Azimilide[0062] Heat 1.7 grams (anhydrous basis) of azimilide and 4.5 mis water until azimilide dissolves. A suggested target temperature for heating is 60-800C. Upon dissolution, an option exists to hot filter the solution to remove insoluble impurities. Slowly add 13 mis warm acetone while maintaining reaction temperature near 50 0C. Maintain temperature and a slow addition rate at this step to minimize crystallization due to anti-solvent addition. The solution is then cooled to quickly induce crystallization. If desired, allow the crystals to ripen at 20-30 0C before finishing the cooling ramp. Cool to within a temperature range of 25C to -5C. If desired, ripen prior to isolation by allowing the slurry to stir at a low temperature within the 25C to -5C range. Isolate by filtering and rinsing with a small volume of acetone. Allow the wet cake to dry either at room temperature or with gentle heat (up to 500C). In some cases, vacuum may be useful to assist in drying.
With water; In methanol; at 25 - 80℃;Product distribution / selectivity; Example 2: Preparation of hemi-hydrate form of azimilide[0063] Heat 1.7 grams (anhydrous basis) of azimilide and 5.0 mis water until azimilide dissolves. A suggested target temperature for heating to dissolution is 60-800C. Upon dissolution, an option exists to hot filter the solution to remove insoluble impurities. Add 14 mis warm methanol while maintaining a reaction temperature near 50 0C. Maintain temperature and <n="18"/>a slow addition rate at this step to minimize crystallization due to anti-solvent addition. The solution is then cooled to quickly induce crystallization. Ripen the crystals at approximately 25C as needed to ensure phase purity of the hemi-hydrate form. Cool to low temperatures prior to isolation if desired. Isolate by filtering and rinsing with a small volume of 90% methanol. Allow the wet cake to dry either at room temperature or with gentle heat (up to 400C). In some cases, vacuum may be useful to assist in drying.
Reference： [1]Patent: WO2008/72190,2008,A2 .Location in patent: Page/Page column 15
[2]Patent: WO2008/72190,2008,A2 .Location in patent: Page/Page column 15-16
  • 3
  • (E)-1-[[[5-(4-chlorophenyl)-2-furanyl]methylene]amino]-3-[4-(4-methyl-1-piperazinyl)butyl]-2,4-imidazolidinedione dihydrochloride hemi-hydrate [ No CAS ]
  • [ 149888-94-8 ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20 - 60℃; for 336 - 504h;Product distribution / selectivity; Example 3 : Preparation of anhydrate form of azimilide from hemi-hydrate[0064] Slurry 1 gram of azimilide hemi-hydrate in at least lOOmls of dry methanol. Stir or shake at a temperature within the range of room temperature to 600C. Purge with a dry environment or protect from water uptake. Allow solids to shake or stir until conversion is complete. A time requirement of hours to days is necessary depending upon starting particle size and temperature. If conversion is not complete within 2-3 weeks, check the methanol source to confirm that is dry. If necessary, filter partly converted solids and re-suspend in a fresh aliquot of dry methanol. Upon complete conversion, filter. Dry using gentle heat up to 600C with or without vacuum.
Reference： [1]Patent: WO2008/72190,2008,A2 .Location in patent: Page/Page column 16
  • 4
  • (E)-1-[[[5-(4-chlorophenyl)-2-furanyl]methylene]amino]-3-[4-(4-methyl-1-piperazinyl)butyl]-2,4-imidazolidinedione dihydrochloride isopropanol solvate [ No CAS ]
  • [ 149888-94-8 ]
YieldReaction ConditionsOperation in experiment
at 20 - 25℃; for 48h;Product distribution / selectivity; Example 5: Preparation of anhydrate form of azimilide from isopropanol solvate[0066] Expose the isopropanol form of Azimilide to 85% relative humidity, 20- 25C. Allow the material to remain in 85%RH conditions until converted to the anhydrate phase. If conversion is not complete within 48 hours, consider options for increasing the humidity exposure throughout the sample bed and for removal of the isopropanol as it outgases from the converting solvate.
Reference： [1]Patent: WO2008/72190,2008,A2 .Location in patent: Page/Page column 16

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