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| Targets |
The Fallypride precursor does not itself have a pharmacological target; it is a chemical intermediate. Its "target" is the set of chemical reaction conditions required to transform it into Fallypride, which is an antagonist of the dopamine D2 and D3 receptors (D2/D3 receptors). Fallypride has high affinity for D2-like receptors, with Ki values in the low nanomolar range. When Fallypride is labeled with the positron-emitting isotope ¹⁸F (fluorine-18), it becomes [¹⁸F]Fallypride, a radiotracer used in positron emission tomography (PET) to image dopamine D2/D3 receptors in the brain. The precursor contains a tosylate group that serves as a leaving group for nucleophilic substitution with [¹⁸F]fluoride to produce [¹⁸F]Fallypride. Thus, the precursor's importance lies in its utility for radiotracer synthesis, not direct biological activity.
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| ln Vitro |
No in vitro biological activity has been reported for the Fallypride precursor itself because it is a synthetic intermediate, not a drug. It is not intended to bind to or modulate any biological targets. When the precursor is converted to Fallypride, the resulting compound exhibits potent binding to dopamine D2 and D3 receptors. However, the precursor itself (with the tosylate group intact) is not pharmacologically active. Any biological testing of the precursor would be irrelevant to its intended use. It does not have an EC₅0 or IC₅0 for therapeutic effects. The compound is considered biologically inactive prior to radiolabeling.
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| ln Vivo |
No in vivo activity has been reported for the Fallypride precursor. It is not administered to animals for therapeutic purposes. The radiotracer [¹⁸F]Fallypride, which is synthesized from this precursor, is used in PET imaging studies in animals and humans. These studies aim to measure dopamine D2/D3 receptor availability in the brain in various neurological and psychiatric conditions, including Parkinson's disease, schizophrenia, addiction, and movement disorders. However, the precursor itself is not the active agent. For PET imaging, [¹⁸F]Fallypride is injected intravenously (typical dose: 5-10 mCi per subject), and the brain is imaged with a PET scanner for up to 120-180 minutes. The radiotracer binds to D2/D3 receptors in the striatum and extrastriatal regions, providing quantitative measures of receptor density (BPND, binding potential). No disease-modifying effects are produced.
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| Enzyme Assay |
No cell-free biological assays (enzyme/receptor binding) are performed with the Fallypride precursor because it is not a pharmacologically active compound. The precursor is a chemical intermediate used in organic synthesis. To produce [¹⁸F]Fallypride, the precursor is reacted with [¹⁸F]fluoride under phase transfer catalysis conditions (e.g., with Kryptofix 222, K2CO3, in acetonitrile at 80-110degC). After the ¹⁸F-labeling reaction, the crude product is purified by HPLC to obtain [¹⁸F]Fallypride, which is then formulated for injection. The radiolabeled product can then be used in receptor binding studies. For the precursor itself, no cell-free assays are performed. The compound is analyzed by HPLC to confirm purity (≥90-95%) and by NMR to confirm structure, but these are quality control tests, not biological assays.
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| Cell Assay |
No cell-based assays are performed with the Fallypride precursor itself. It is not tested on cells because it is not a biologically active molecule. The radiolabeled product [¹⁸F]Fallypride can be used in cell-based assays to study dopamine D2/D3 receptor binding and internalization in cell lines expressing these receptors (e.g., HEK293 cells transfected with D2 or D3 receptors). In such assays, cells are incubated with [¹⁸F]Fallypride, and radioactivity uptake is measured in a gamma counter. Specific binding is determined by displacement with a D2/D3 antagonist (e.g., haloperidol, raclopride). This approach is used to verify receptor selectivity and affinity of the radiotracer. However, the unlabeled precursor is never used in cell-based assays. Therefore, no cell-based protocols exist for the precursor as a test article.
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| Animal Protocol |
No animal experiments are performed with the Fallypride precursor itself. The precursor is used exclusively as a chemical intermediate for radiolabeling. For PET imaging studies, [¹⁸F]Fallypride is administered to animals (typically rodents, non-human primates, or pigs). A typical animal PET protocol: an animal (e.g., adult male Sprague-Dawley rat, 250-350 g) is anesthetized (isoflurane) and positioned in a small-animal PET scanner. [¹⁸F]Fallypride (e.g., 1-5 mCi) is injected intravenously via a tail vein catheter, and dynamic PET data are acquired for 90-180 minutes. Regions of interest (striatum, thalamus, cerebellum) are drawn on co-registered MRI or CT images, and time-activity curves are generated. Binding potential (BPND) is calculated using reference tissue methods (e.g., simplified reference tissue model, SRTM) with the cerebellum as a reference region (low D2/D3 receptor density). These studies are used to quantify dopamine D2/D3 receptor availability and to assess the effects of pharmacological challenges (e.g., amphetamine-induced dopamine release) or disease states. No efficacy studies are performed because the radiotracer is a diagnostic imaging agent, not a therapeutic.
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| ADME/Pharmacokinetics |
No pharmacokinetic data are available for the Fallypride precursor itself because it is not administered to animals. The pharmacokinetics of the radiotracer [¹⁸F]Fallypride, however, have been characterized. In rodents and non-human primates, after intravenous administration, [¹⁸F]Fallypride exhibits rapid brain uptake (peak within 10-30 minutes) and slow washout from D2/D3-rich regions (striatum), with significant specific binding that persists for hours. The plasma half-life of [¹⁸F]Fallypride is approximately 60-90 minutes (physical half-life of ¹⁸F is 109.8 minutes). The compound is metabolized, primarily by O-demethylation, and the polar metabolites do not cross the blood-brain barrier. For the precursor, the molecular weight is 516.65 g/mol, logP is 5.14, and it has one hydrogen bond donor and seven acceptors. Storage: powder at -20degC for 3 years, or in solution (DMSO) at -80degC for 6 months. Protect from light.
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| Toxicity/Toxicokinetics |
No toxicity data are available for the Fallypride precursor itself because it is not intended for administration to animals or humans. The final product, [¹⁸F]Fallypride, is a PET radiotracer. For human PET studies, the mass of Fallypride administered (non-radioactive carrier) is kept very low (typically ≤1-5 ug per dose) to avoid pharmacological effects. At these trace doses, the compound is well-tolerated, and no adverse events are typically reported. The precursor contains a tosylate group, which is a reactive alkylating agent and is considered hazardous. This group can cause skin and eye irritation and may be genotoxic. Therefore, the precursor should be handled with extreme caution in a laboratory setting. Standard safety precautions: use of a fume hood, double gloves, lab coat, and face shield. Avoid all skin contact, eye contact, and inhalation of dust. The precursor is not for human administration. The safety data sheet (SDS) must be consulted before handling. The compound is intended for research use only (in vitro synthesis and radiolabeling). No acute oral LD₅0 has been determined. The compound is not a drug, so no clinical safety data exist.
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| References | |
| Additional Infomation |
Fallypride precursor is not a drug and has no regulatory approval. It is a research chemical used exclusively as an intermediate for the synthesis of Fallypride, a dopamine D2/D3 receptor antagonist radiotracer for PET imaging. When labeled with ¹⁸F, [¹⁸F]Fallypride is used in human PET studies to evaluate dopamine D2/D3 receptor availability in neurological and psychiatric disorders, including Parkinson's disease, Huntington's disease, schizophrenia, addiction, and movement disorders. The development of [¹⁸F]Fallypride was reported by Mukherjee et al. (Nucl Med Biol 1995;22(3):283-96) and subsequent studies. The precursor is also known as Tosylfallypride. It is a white to yellowish solid with purity ≥90%. It should be stored at 4degC and protected from light. For radiolabeling, the precursor is dissolved in DMSO or acetonitrile and reacted with [¹⁸F]fluoride. The compound is not for human use and is strictly for research purposes. It is sold by chemical suppliers for radiotracer development and neuroscience research.
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| Molecular Formula |
C27H36N2O6S
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|---|---|
| Molecular Weight |
516.65
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| Exact Mass |
516.229
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| CAS # |
166173-74-6
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| Related CAS # |
Fallypride; 166173-78-0
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| PubChem CID |
54147517
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| Appearance |
Light yellow to yellow oil
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| LogP |
5.14
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
13
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| Heavy Atom Count |
36
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| Complexity |
793
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| Defined Atom Stereocenter Count |
1
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| SMILES |
CC1=CC=C(C=C1)S(=O)(=O)OCCCC2=CC(=C(C(=C2)OC)OC)C(=O)NCC3CCCN3CC=C
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| InChi Key |
OFLAGJJEFUTNKU-QFIPXVFZSA-N
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| InChi Code |
InChI=1S/C27H36N2O6S/c1-5-14-29-15-6-9-22(29)19-28-27(30)24-17-21(18-25(33-3)26(24)34-4)8-7-16-35-36(31,32)23-12-10-20(2)11-13-23/h5,10-13,17-18,22H,1,6-9,14-16,19H2,2-4H3,(H,28,30)/t22-/m0/s1
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| Chemical Name |
3-[3,4-dimethoxy-5-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propyl 4-methylbenzenesulfonate
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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 Note: (1). This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 : ~200 mg/mL (~387.11 mM; with ultrasonication)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.84 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 45% Saline (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 DMSO stock solution (25.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (4.84 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 DMSO stock solution (25.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.9355 mL | 9.6777 mL | 19.3555 mL | |
| 5 mM | 0.3871 mL | 1.9355 mL | 3.8711 mL | |
| 10 mM | 0.1936 mL | 0.9678 mL | 1.9355 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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