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| Targets |
AS2717638 targets lysophosphatidic acid receptor 5 (LPA5, also known as LPAR5), a G protein-coupled receptor that mediates the effects of lysophosphatidic acid (LPA). The compound acts as a potent and selective LPA5 antagonist with an IC₅0 of 38 nM for human LPA5. It is selective for LPA5 over LPA1, LPA2, and LPA3. By inhibiting LPA5, the compound blocks LPA-mediated signaling pathways. AS2717638 inhibits LPA-mediated pro-inflammatory transcription factor phosphorylation.
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| ln Vitro |
In vitro, AS2717638 is a potent and selective LPA5 antagonist with an IC₅0 of 38 nM for human LPA5. It inhibits LPA-induced cAMP accumulation in CHO cells expressing human LPA5. The compound is selective for LPA5 over LPA1, LPA2, and LPA3. In BV-2 microglia cells, it shows an IC₅0 of 38 nM. It inhibits LPA-mediated pro-inflammatory transcription factor phosphorylation. These properties make it a valuable tool for studying LPA5 biology.
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| ln Vivo |
In vivo, AS2717638 is an orally active LPA5 antagonist. It significantly improves PGE2-, PGF2alpha-, and AMPA-induced allodynia. The compound's oral bioavailability and in vivo efficacy make it a valuable tool for studying the role of LPA5 in pain and inflammation. Further in vivo studies are needed to fully characterize its efficacy, safety, and pharmacokinetic profile in various disease models.
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| Enzyme Assay |
For in vitro enzyme/receptor binding assays, AS2717638 is evaluated using radioligand binding studies with membranes expressing human LPA5. Competition binding experiments using a labeled LPA5 ligand can determine the compound's affinity for the receptor. Functional assays measuring LPA5-mediated signaling, such as cAMP accumulation or calcium mobilization, can assess antagonist activity. IC₅0 values are determined from dose-response curves. Selectivity profiling against LPA1, LPA2, LPA3, and other GPCRs is performed to confirm specificity.
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| Cell Assay |
For in vitro cellular experiments, AS2717638 is tested in cell lines expressing LPA5, such as CHO cells or BV-2 microglia cells. Cells are cultured in appropriate media and treated with various concentrations of the compound in the presence of LPA. Receptor activation is measured by assessing cAMP accumulation, calcium mobilization, or other signaling readouts. The compound's effects on pro-inflammatory transcription factor phosphorylation are assessed by Western blotting. Cell viability is monitored.
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| Animal Protocol |
For in vivo animal experiments, AS2717638 can be administered to rodents via oral gavage, taking advantage of its oral bioavailability. The compound's efficacy can be evaluated in models of pain and inflammation, such as those involving PGE2-, PGF2alpha-, or AMPA-induced allodynia. Typical dosing regimens may range from 1 to 50 mg/kg. Pain thresholds, inflammatory markers, and behavioral responses are assessed. Pharmacodynamic markers such as LPA5 signaling inhibition are measured in tissues.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of AS2717638 include oral bioavailability, supporting its administration via oral gavage in vivo. As a small molecule with a molecular weight of 447.48, it is likely to have reasonable absorption and distribution characteristics. Detailed parameters such as Cₘₐₓ, Tₘₐₓ, AUC, half-life, and clearance would need to be determined through comprehensive PK studies. The compound's metabolism and excretion pathways remain to be fully characterized.
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| Toxicity/Toxicokinetics |
Toxicological data for AS2717638 are limited, as it is primarily a research tool. As an LPA5 antagonist, its toxicity would depend on the importance of LPA5 signaling for normal physiological functions. LPA5 is involved in pain and inflammation, and its inhibition could have effects on these processes. Comprehensive toxicology studies including acute and repeated-dose toxicity, genotoxicity, and cardiotoxicity assessments would be needed for further development. Appropriate safety precautions should be taken when handling this compound.
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| References | |
| Additional Infomation |
Lysophosphatidyl receptor 5 (LPA5) antagonist; has analgesic effects in rats.
AS2717638 is a research compound used to study LPA5 biology and develop therapies for pain and inflammation. No clinical trials or regulatory approvals have been reported for this compound as a therapeutic agent. It is available from various chemical suppliers for research purposes only. The compound is an orally active, selective LPA5 antagonist with an IC₅0 of 38 nM that improves PGE2-, PGF2alpha-, and AMPA-induced allodynia. |
| Molecular Formula |
C25H25N3O5
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|---|---|
| Molecular Weight |
447.483106374741
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| Exact Mass |
447.179
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| CAS # |
2148339-28-8
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| PubChem CID |
137333453
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| Appearance |
White to off-white solid powder
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| LogP |
3.5
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
33
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| Complexity |
782
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(C1=CN(C2C3C=C(C)C=CC=3ON=2)C(C2C=C(C(=CC1=2)OC)OC)=O)N1CCCCC1
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| InChi Key |
QRMYHYZQUGJBBX-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C25H25N3O5/c1-15-7-8-20-18(11-15)23(26-33-20)28-14-19(24(29)27-9-5-4-6-10-27)16-12-21(31-2)22(32-3)13-17(16)25(28)30/h7-8,11-14H,4-6,9-10H2,1-3H3
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| Chemical Name |
6,7-dimethoxy-2-(5-methyl-1,2-benzoxazol-3-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one
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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 : ~60 mg/mL (~134.08 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 6 mg/mL (13.41 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 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 60.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to 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: ≥ 6 mg/mL (13.41 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 60.0 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 | 2.2347 mL | 11.1737 mL | 22.3474 mL | |
| 5 mM | 0.4469 mL | 2.2347 mL | 4.4695 mL | |
| 10 mM | 0.2235 mL | 1.1174 mL | 2.2347 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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