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Purity: ≥98%
Tradipitant (formerly also known as VLY-686 and LY-686017) is novel, potent and 2nd generation neurokinin-1 (NK-1) receptor antagonist, which showed activity in preclinical anxiety models. LY686017 has the potential for treating alcoholism. LY686017 can be also served as a suitable chemical platform for future imaging ligand development.
| ln Vitro |
The findings demonstrated that Tradipitant ([3H]-LY686017) bound to guinea pig brain slices in a manner resembling the previously documented distribution of NK-1 receptors. The accessory olfactory nucleus, anteroventral thalamic nucleus, paraventricular hypothalamic nucleus, central amygdala (lateral), and medial amygdala (anterodorsal) are the areas with the highest density [1].
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| ln Vivo |
Through the use of agonist or antagonist radioligands, autoradiography experiments revealed that Tradipitant ([3H]-LY686017) administered intravenously localized in the brain of guinea pigs in a manner resembling that of NK-1 receptors [1].
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| References | |
| Additional Infomation |
Tradipitant has been used in trials studying the treatment and prevention of Eczema, Pruritus, Gastroparesis, Chronic Pruritus, and Atopic Dermatitis, among others.
Tradipitant is an orally bioavailable, centrally-acting, selective, neurokinin 1 receptor (NK1-receptor; NK1R; NK-1R) antagonist with potential anti-emetic, anti-pruritic and anti-inflammatory activities. Upon oral administration, tradipitant competitively binds to and blocks the activity of the NK1R in the central nervous system (CNS), thereby inhibiting the binding of the endogenous ligand and neuropeptide, substance P (SP; neurokinin-1; NK1). This inhibits SP/NK1-mediated signal transduction and may prevent both SP-induced emesis and pruritis. In addition, inhibition of SP/NK1R signaling also reduces neurogenic inflammation which is triggered by the release of neuropeptides, such as substance P, from nerve cells. NK1R is a G protein-coupled receptor (GPCR) that preferentially binds to SP, a neuropeptide secreted by neuronal cells and inflammatory cells. |
| Molecular Formula |
C28H16CLF6N5O
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|---|---|
| Molecular Weight |
587.902965545654
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| Exact Mass |
587.094
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| CAS # |
622370-35-8
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| PubChem CID |
9916461
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| Appearance |
Light brown to gray solid powder
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| Density |
1.5±0.1 g/cm3
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| Boiling Point |
640.9±65.0 °C at 760 mmHg
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| Flash Point |
341.4±34.3 °C
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| Vapour Pressure |
0.0±1.9 mmHg at 25°C
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| Index of Refraction |
1.613
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| LogP |
4.46
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
11
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
41
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| Complexity |
865
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| Defined Atom Stereocenter Count |
0
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| InChi Key |
CAVRKWRKTNINFF-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
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| Chemical Name |
(2-(1-(3,5-bis(trifluoromethyl)benzyl)-5-(pyridin-4-yl)-1H-1,2,3-triazol-4-yl)pyridin-3-yl)(2-chlorophenyl)methanone
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| Synonyms |
LY686017; LY 686017; LY686017; VLY 686; VLY686; VLY686.
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO : ~100 mg/mL (~170.10 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.25 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.7010 mL | 8.5048 mL | 17.0097 mL | |
| 5 mM | 0.3402 mL | 1.7010 mL | 3.4019 mL | |
| 10 mM | 0.1701 mL | 0.8505 mL | 1.7010 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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