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Vortioxetine (Lu AA21004) HBr

5-HT receptor modulator, antidepressant and anxiolytic CAS# 960203-27-4

Vortioxetine (Lu AA21004) HBr

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Chemical structure

Vortioxetine (Lu AA21004) HBr

3D structure

Chemical Properties of Vortioxetine (Lu AA21004) HBr

Cas No. 960203-27-4 SDF Download SDF
PubChem ID 56843850 Appearance Powder
Formula C18H23BrN2S M.Wt 379.36
Type of Compound N/A Storage Desiccate at -20°C
Solubility DMSO : 50 mg/mL (131.80 mM; Need ultrasonic)
Chemical Name 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide
SMILES CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C.Br
Standard InChIKey VNGRUFUIHGGOOM-UHFFFAOYSA-N
Standard InChI InChI=1S/C18H22N2S.BrH/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;/h3-8,13,19H,9-12H2,1-2H3;1H
General tips For obtaining a higher solubility , please warm the tube at 37 ℃ and shake it in the ultrasonic bath for a while.Stock solution can be stored below -20℃ for several months.
We recommend that you prepare and use the solution on the same day. However, if the test schedule requires, the stock solutions can be prepared in advance, and the stock solution must be sealed and stored below -20℃. In general, the stock solution can be kept for several months.
Before use, we recommend that you leave the vial at room temperature for at least an hour before opening it.
About Packaging 1. The packaging of the product may be reversed during transportation, cause the high purity compounds to adhere to the neck or cap of the vial.Take the vail out of its packaging and shake gently until the compounds fall to the bottom of the vial.
2. For liquid products, please centrifuge at 500xg to gather the liquid to the bottom of the vial.
3. Try to avoid loss or contamination during the experiment.
Shipping Condition Packaging according to customer requirements(5mg, 10mg, 20mg and more). Ship via FedEx, DHL, UPS, EMS or other couriers with RT, or blue ice upon request.

Vortioxetine (Lu AA21004) HBr Dilution Calculator

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Vortioxetine (Lu AA21004) HBr Molarity Calculator

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Preparing Stock Solutions of Vortioxetine (Lu AA21004) HBr

1 mg 5 mg 10 mg 20 mg 25 mg
1 mM 2.636 mL 13.1801 mL 26.3602 mL 52.7204 mL 65.9005 mL
5 mM 0.5272 mL 2.636 mL 5.272 mL 10.5441 mL 13.1801 mL
10 mM 0.2636 mL 1.318 mL 2.636 mL 5.272 mL 6.59 mL
50 mM 0.0527 mL 0.2636 mL 0.5272 mL 1.0544 mL 1.318 mL
100 mM 0.0264 mL 0.1318 mL 0.2636 mL 0.5272 mL 0.659 mL
* Note: If you are in the process of experiment, it's necessary to make the dilution ratios of the samples. The dilution data above is only for reference. Normally, it's can get a better solubility within lower of Concentrations.

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Background on Vortioxetine (Lu AA21004) HBr

Vortioxetine (Lu AA21004) HBr (vortioxetine) is an antidepressant, [1] [2] and a serotonin (5-HT) receptor modulator [1] [3] with Ki values of 3.7 nM, 19 nM, 200 nM, 33 nM, 15 nM, and 1.6 nM, to human (h) 5-HT3A receptor, h5-HT7 receptor, rat (r) 5-HT7 receptor, h5-HT1B receptor, h5-HT1A receptor and h5-HT transporter (hSERT), respectively, with an IC50 value of 2080 nM to r5-HT7 receptor, and with an EC50 value of 460 nM to h5-HT1B receptor [3].

5-HT is important in brain, acting as a neurotransmitter in neuromodulation [4].

In HELA cells expressing h5-HT1B receptors stably, Lu AA21004 displayed a partial agonistic response with an EC50 value of 460±110 nM and an IA of 22%. In a polyclonal HEK-293 cell line expressing the r5-HT7 receptor, Lu AA21004 bound to the r5-HT7 receptor with a Ki value of 200±27 nM and was a functional antagonist at the r5-HT7 receptor with an IC50 value of 2080±18 nM [3].

In rats, subcutaneous (sc) administration of Lu AA21004 resulted in ED50 values of 0.4 mg/kg and 3.2 mg/kg to the rSERT and the r5-HT1B receptor, respectively. Lu AA21004 acted as an antagonist of 5-HT3 receptor with an ED50 value of 0.11 mg/kg sc [3]. Treatment with vortioxetine at doses of 2.5 and 5 mg/kg prior to the acquisition of novel objects made rats show 29 and 33 s, respectively, as average exploration values [5].

References:
[1].  Connie Sanchez, Karen E. Asin, Francesc Artigas, et al. Vortioxetine, a novel antidepressant with multimodal activity: Review of preclinical and clinical data. Pharmacology & Therapeutics, 2015, 145:43-57.
[2].  Er-min Gu, Chengke Huang, Bingqing Liang, et al. An UPLC–MS/MS method for the quantitation of vortioxetine in rat plasma: Application to a pharmacokinetic study. J. Chromatogr. B, 2015, 997:70-74.
[3].  A. Mørk, A. Pehrson, L.T. Brennum, S. Møller Nielsen, et al. Pharmacological effects of Lu AA21004: a novel multimodal compound for the treatment of major depressive disorder. J. Pharmacol. Exp. Ther., 2012, 340:666-675.
[4].  David M. Lovinger. Serotonin’s Role in Alcohol’s Effects on the Brain. Alcohol Health & Research World, 1997, 21(2):114-120.
[5].  Arne Mørk, Liliana P. Montezinho, Silke Miller, et al. Vortioxetine (Lu AA21004), a novel multimodal antidepressant, enhances memory in rats. Pharmacology, Biochemistry and Behavior, 2013, 105:41-50.

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References on Vortioxetine (Lu AA21004) HBr

Structures and physicochemical properties of vortioxetine salts.[Pubmed:27698313]

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Oct 1;72(Pt 5):723-732.

In the present work, novel salts of the multimodal antidepressant drug vortioxetine (VT) were crystallized with pharmaceutically acceptable acids, aiming to improve the solubility of VT. The acids for VT were selected based on DeltapKa being greater than 2 or 3. Salts of hydrobromic acid (HBr), hydrochloric acid (HCl), p-hydroxybenzoic acid (PHBA), saccharin (SAC) and L-aspartic acid (ASP) were reported. All salts were characterized by single-crystal X-ray diffraction, FT-IR, powder X-ray diffraction (PXRD) and differential scanning calorimetry (DSC). The acidic proton is transferred to the secondary N atom on the piperazine ring of VT, forming the charge-assisted hydrogen bond N(+)-H...X(-) (X = Cl, Br, O). Solubility and intrinsic dissolution rate (IDR) experiments were carried out in distilled water (pH = 7.0) to compare the solubilities of the salts with that of VT. The VT-ASP-H2O (1:1:2) salt showed 414 times higher solubility and 1722 times faster IDR compared with VT. VT-ASP-H2O (1:1:2) is a high solubility salt that is stable in a slurry experiment at 298 K in 95% ethanol. The experimental data for the VT-ASP-H2O (1:1:2) salt identify it as a promising drug candidate.

Crystal Structures, X-Ray Photoelectron Spectroscopy, Thermodynamic Stabilities, and Improved Solubilities of 2-Hydrochloride Salts of Vortioxetine.[Pubmed:28007563]

J Pharm Sci. 2017 Apr;106(4):1069-1074.

Two vortioxetine (VOT) salts with hydrochloride (VOT-HCl and VOT-0.5HCl) were prepared and structurally characterized. VOT-HCl features 1-dimensional P/M helical chains through N-H...Cl hydrogen bond interactions, whereas VOT-0.5HCl possesses a 1-dimensional zigzag structure in which 2 VOT molecules share a single proton through N...H(+)...N interactions. VOT-HCl converts into the monohydrate VOT-HCl.H2O after dissolution in water, whereas VOT-0.5HCl remains stable. The N 1s X-ray photoelectron spectroscopy analysis shows a characteristic binding energy peak at approximately 398.0 eV for VOT. The shift to high energy occurs at 400.3 eV for VOT-HCl and VOT-HBr, and at 399.7 eV for VOT-0.5HCl, which supports the salt formation by the degree of proton transfer and is confirmed by single-crystal X-ray analyses. The apparent equilibrium solubilities of VOT in water are significantly improved to 2.90 mg/mL (approximately a 32.0-fold increase over that of the free base) for VOT-HCl and to 0.59 mg/mL (approximately a 5.7-fold increase over that of the free base) for VOT-0.5HCl at 25 degrees C.

Description

Vortioxetine hydrobromide is a multimodal serotonergic agent, inhibits 5-HT1A, 5-HT1B, 5-HT3A, 5-HT7 receptor and SERT with Ki values of 15 nM, 33 nM, 3.7 nM, 19 nM and 1.6 nM, respectively.

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