| Size | Price | Stock | Qty |
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| 100mg |
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| 500mg |
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| Targets |
S1R agonist 2 targets the sigma-1 receptor (S1R), a chaperone protein located at the endoplasmic reticulum-mitochondria interface that modulates various signaling pathways involved in cellular stress responses, neuroprotection, and inflammation. It is a selective S1R agonist with a Ki of 1.1 nM for S1R and 88 nM for S2R, demonstrating high selectivity for S1R.
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| ln Vitro |
S1R agonist 2 (Compound 8b; 0.1-5 μM) enhances the neurite outgrowth generated by nerve growth factor (NGF) in a dose-dependent manner at all tested concentrations[1]. At a dosage of 1 μM, S1R agonist 2 (24 h) significantly inhibits the harm that Rotenone (HY-B1756) causes to cells[1]. In SHSY5Y cells, S1R agonist 2 (0.1–5 μM; 24 h) exhibits a neuroprotective effect against NMDA stimuli[1]. S1R agonist 2 (0–10 μM; 24-72 h) does not cause any cytotoxicity to LoVo, Panc-1, or A549 cells[1].
In vitro, S1R agonist 2 (Compound 8b; 0.1-5 μM) significantly increases neurite growth induced by nerve growth factor (NGF) in a dose-dependent manner and has a neuroprotective effect on NMDA stimulation in SHSY5Y cells. At 1 μM (24 hours), it significantly inhibits cell damage induced by Rotenone in SHSY5Y cells. It shows no cytotoxicity to A549, LoVo, and Panc-1 cells (0-10 μM; 24-72 hours). |
| ln Vivo |
S1R agonist 2 (Compound 8b; 0.1-50 μM; 120 h) causes full current death at the maximum dose (50 μM), whereas at 10 μM it causes no current death (100% lateral) [1].
In vivo, S1R agonist 2 has neuroprotective effects against ROS- and NMDA-induced neurotoxicity. By activating S1R, the compound aims to enhance neuronal survival, reduce inflammation, and protect cells from damage in neurodegenerative diseases such as Alzheimer's and Parkinson's. However, detailed in vivo efficacy data are limited in publicly available sources. |
| Enzyme Assay |
The in vitro receptor binding assay for S1R agonist 2 involves measuring its binding affinity to sigma-1 receptor (S1R) and sigma-2 receptor (S2R). The compound is incubated with membranes expressing S1R or S2R in the presence of a radiolabeled sigma receptor ligand (e.g., [3H](+)-pentazocine for S1R). Binding affinity (Ki) is determined using competition binding assays. Functional agonism can be assessed by measuring S1R-mediated modulation of calcium signaling or other downstream pathways.
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| Cell Assay |
The in vitro cell-based assay for S1R agonist 2 involves culturing SHSY5Y neuronal cells and treating them with the compound to assess neuroprotective effects. Cells are treated with S1R agonist 2 (0.1-5 μM) and then exposed to NMDA or Rotenone to induce neurotoxicity. Cell viability is assessed using MTT or LDH release assays. Neurite outgrowth can be assessed in NGF-stimulated PC12 cells or SHSY5Y cells. Cytotoxicity is evaluated in A549, LoVo, and Panc-1 cells.
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| Animal Protocol |
In vivo animal studies for S1R agonist 2 have not been extensively reported. If conducted, such studies might involve mouse or rat models of neurodegenerative diseases such as Alzheimer's or Parkinson's disease. S1R agonist 2 would be administered orally or intraperitoneally, and behavioral, biochemical, and histological endpoints would be assessed. Standard protocols for neurodegenerative disease models would be employed. No specific data are available.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of S1R agonist 2 have not been extensively characterized. As a small molecule with a molecular weight of 309.45 and a molecular formula of C21H27NO, it is expected to have moderate oral bioavailability. The compound is soluble in DMSO (50 mg/mL) and can be formulated for in vivo administration using vehicles such as 10% DMSO + 40% PEG300 + 5% Tween 80 + 45% saline. Detailed PK parameters are not available.
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| Toxicity/Toxicokinetics |
The toxicity profile of S1R agonist 2 has been evaluated in vitro. It shows no cytotoxicity to A549, LoVo, and Panc-1 cells at concentrations up to 10 μM for 24-72 hours. As a sigma-1 receptor agonist, its primary safety concerns would relate to on-target effects on neuronal function and potential psychotomimetic effects. Standard toxicology assessments would include acute and sub-chronic toxicity studies in rodents. No specific in vivo toxicity data are available.
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| References | |
| Additional Infomation |
S1R agonist 2 is a research compound and has not been approved for clinical use. It is a selective S1R agonist with a Ki of 1.1 nM for S1R and 88 nM for S2R. The compound is protective against ROS and NMDA-induced neurotoxicity and has neuroprotective effects. By activating S1R, it aims to enhance neuronal survival, reduce inflammation, and protect cells from damage in neurodegenerative diseases such as Alzheimer's and Parkinson's.
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| Molecular Formula |
C21H27NO
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| Molecular Weight |
309.445
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| Exact Mass |
309.21
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| Elemental Analysis |
C, 81.51; H, 8.79; N, 4.53; O, 5.17
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| CAS # |
150085-21-5
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| Related CAS # |
S1R agonist 2 hydrochloride
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| PubChem CID |
15895336
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| Appearance |
Colorless to light yellow liquid
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| LogP |
5
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
23
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| Complexity |
299
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1CN(CCC1CC2=CC=CC=C2)CCCOC3=CC=CC=C3
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| InChi Key |
KOYQYIAABUPJFF-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C21H27NO/c1-3-8-19(9-4-1)18-20-12-15-22(16-13-20)14-7-17-23-21-10-5-2-6-11-21/h1-6,8-11,20H,7,12-18H2
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| Chemical Name |
4-benzyl-1-(3-phenoxypropyl)piperidine
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| Synonyms |
150085-21-5; S1R agonist; S1R agonist-2; S1R-agonist-2; Compound 8b
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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 Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
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| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.2315 mL | 16.1577 mL | 32.3154 mL | |
| 5 mM | 0.6463 mL | 3.2315 mL | 6.4631 mL | |
| 10 mM | 0.3232 mL | 1.6158 mL | 3.2315 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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