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| 10mg |
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| Targets |
P2Y2R/GPR17 antagonist 1 targets P2Y2 receptor (P2Y2R), a G protein-coupled receptor activated by ATP and UTP, and GPR17, a GPCR activated by uracil nucleotides and cysteinyl leukotrienes. Both receptors are involved in inflammation, neuroprotection, and tissue injury responses. The compound has IC50 values of 3.17 μM for P2Y2R and 1.67 μM for GPR17. By antagonizing both receptors, it may modulate inflammatory and neuroprotective pathways.
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| ln Vitro |
In vitro, P2Y2R/GPR17 antagonist 1 is a dual antagonist of P2Y2R and GPR17 with IC50 values of 3.17 μM and 1.67 μM, respectively. It shows excellent metabolic stability in human liver microsomes, indicating good drug-like properties. The compound inhibits receptor-mediated signaling pathways, such as calcium mobilization and ERK phosphorylation. However, detailed in vitro activity data are not extensively reported.
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| ln Vivo |
In vivo, P2Y2R/GPR17 antagonist 1 is expected to show efficacy in models of inflammation, pain, and neurodegenerative diseases due to its dual antagonism of P2Y2R and GPR17. Its excellent metabolic stability suggests good oral bioavailability. However, specific in vivo efficacy data for this compound are not extensively reported in the available literature.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for P2Y2R/GPR17 antagonist 1 typically involve radioligand binding or functional assays using cells expressing P2Y2R or GPR17. For binding assays, membranes from receptor-expressing cells are incubated with a radiolabeled ligand (e.g., 3H-UTP) and various concentrations of the compound (typically 0.001-100 μM) at room temperature for 1-2 hours. Bound radioactivity is measured by scintillation counting. For functional assays, calcium mobilization is measured using fluorescent calcium indicators (e.g., Fluo-4) in cells stimulated with receptor agonists.
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| Cell Assay |
In vitro cellular assays for P2Y2R/GPR17 antagonist 1 use cells expressing P2Y2R or GPR17 (e.g., 1321N1 astrocytoma cells or HEK293 cells). Cells are cultured in DMEM with 10% FBS and loaded with Fluo-4 AM calcium indicator. Cells are pre-treated with various concentrations of the compound (typically 0.001-100 μM) for 10-30 minutes, followed by stimulation with receptor agonists (UTP for P2Y2R, UDP-glucose for GPR17). Calcium flux is measured using a fluorescence plate reader. IC50 values are determined from dose-response curves.
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| Animal Protocol |
In vivo animal studies with P2Y2R/GPR17 antagonist 1 would typically use mouse models of inflammation, pain, or neurodegenerative disease. The compound would be administered orally or intraperitoneally at doses of 1-30 mg/kg. Efficacy endpoints would include reduction of inflammatory markers, pain behavior, or neuroprotection. However, specific in vivo data for this compound are not extensively reported.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of P2Y2R/GPR17 antagonist 1: The compound shows excellent metabolic stability in human liver microsomes, suggesting good drug-like properties and potential for oral bioavailability. Specific PK parameters such as Cmax, Tmax, AUC, half-life, and tissue distribution are not extensively reported. The compound has a molecular weight of 432.83.
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| Toxicity/Toxicokinetics |
The toxicity profile of P2Y2R/GPR17 antagonist 1 is not extensively reported in the available literature. The compound is for research use only and not for human therapeutic use. Standard toxicity studies would include cytotoxicity assays in normal cell lines and acute toxicity in rodents. No specific genotoxicity or cardiotoxicity data are reported.
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| References | |
| Additional Infomation |
P2Y2R/GPR17 antagonist 1 (CAS 2395016-49-4, Compound 14m) is a dual antagonist of P2Y2R and GPR17 with IC50 values of 3.17 μM and 1.67 μM, respectively. It shows excellent metabolic stability in human liver microsomes, indicating good drug-like properties. The compound has potential applications in research on inflammation, pain, and neurodegenerative diseases. It is available for research purposes only.
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| Molecular Formula |
C19H13CLN2O6S
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|---|---|
| Molecular Weight |
432.83
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| Exact Mass |
432.018
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| CAS # |
2395016-49-4
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| PubChem CID |
162646428
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| Appearance |
Light yellow to yellow solid powder
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| LogP |
4.3
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
29
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| Complexity |
684
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1C(=C(C=CC=1)C(=O)NC1=CC=C(C=C1)S(=O)(OC1C=CC=C(C=1)[N+](=O)[O-])=O)Cl
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| InChi Key |
YGSIMJKEUKTDFX-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C19H13ClN2O6S/c20-18-7-2-1-6-17(18)19(23)21-13-8-10-16(11-9-13)29(26,27)28-15-5-3-4-14(12-15)22(24)25/h1-12H,(H,21,23)
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| Chemical Name |
(3-nitrophenyl) 4-[(2-chlorobenzoyl)amino]benzenesulfonate
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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 : ~125 mg/mL (~288.80 mM)
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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.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.3104 mL | 11.5519 mL | 23.1038 mL | |
| 5 mM | 0.4621 mL | 2.3104 mL | 4.6208 mL | |
| 10 mM | 0.2310 mL | 1.1552 mL | 2.3104 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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