| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| 10mg | |||
| Other Sizes |
| Targets |
Orexin receptors (OX1R and OX2R). As an antagonist of orexin receptors, this compound inhibits the wake-promoting effects of endogenous orexin neuropeptides, promoting sleep initiation and maintenance.
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|---|---|
| ln Vitro |
Specific in vitro activity data (IC50 values, EC50 values, etc.) are not reported in the published literature for this compound. As a patent-specified orexin receptor antagonist, it is expected to inhibit orexin-induced calcium signaling with moderate to high potency. Activity data originate from patent WO2011050198A1 (example 216).
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| ln Vivo |
No published in vivo efficacy studies are available for orexin receptor antagonist 3. Based on its mechanism of action as an orexin receptor antagonist, it is expected to promote sleep and reduce wakefulness in animal models. The compound is currently available only as a research chemical and has not progressed to preclinical efficacy studies.
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| Enzyme Assay |
Cell-free binding assays for orexin receptors are performed using membranes from CHO-K1 cells stably expressing human orexin receptors. Membrane preparations (10-20 ug/well) are incubated with 0.1 nM [125I]-orexin-A and increasing concentrations of the test compound (0.01 nM to 10 uM) in binding buffer (50 mM HEPES, pH 7.4, 5 mM MgCl2, 0.5% BSA) for 60-90 minutes at 25degC. Bound radioactivity is separated by filtration through GF/B filters. Specific binding is defined using 1 uM unlabeled orexin-A. IC50 values are calculated by nonlinear regression. Protocol details are from patent WO2011050198A1 example 216.
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| Cell Assay |
HEK293 cells stably expressing human orexin receptors are loaded with a calcium-sensitive fluorescent dye (Fluo-4 AM or similar). Cells are pre-incubated with increasing concentrations of the antagonist (0.1-1000 nM) for 10-15 minutes, then stimulated with orexin-A (10-30 nM). Fluorescence is measured using a FLIPR or FDSS plate reader. IC50 for antagonism is determined as the concentration required to inhibit 50% of the orexin-A-induced calcium response. Reference protocols are available in the patent literature.
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| Animal Protocol |
No published in vivo animal experimental protocols are available for orexin receptor antagonist 3. For standard orexin antagonist studies, compounds are typically administered to rats (oral gavage, 3-30 mg/kg) prior to the active (dark) phase. Sleep-wake parameters are assessed by EEG/EMG telemetry recordings for 6-8 hours post-dose. Such studies would be required to characterize the in vivo efficacy of this compound but have not been published.
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| ADME/Pharmacokinetics |
No pharmacokinetic data are reported for orexin receptor antagonist 3. The molecular weight is 434.45 (C21H22N8O3). Recommended storage is at -20degC in powder form, and the compound is considered a research-grade chemical. Solubility in DMSO is expected to be moderate. Like other small-molecule orexin antagonists, it likely has moderate oral bioavailability and can cross the blood-brain barrier, but this has not been confirmed experimentally.
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| Toxicity/Toxicokinetics |
No toxicity data are reported for orexin receptor antagonist 3. As a research chemical, typical safety assessments would include in vitro cytotoxicity assays (MTT in HEK293 cells) and hERG channel inhibition testing to evaluate cardiotoxicity risk. No clinical trials have been conducted, and the compound has not advanced beyond the research stage. Formal toxicology studies in animals are not available.
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| References | |
| Additional Infomation |
Other information: Orexin receptor antagonist 3 is identified as example 216 in patent WO2011050198A1. The compound is a research chemical, not an FDA-approved drug. It is available for research use only through commercial suppliers. No clinical development has been initiated. The CAS number is 1293282-55-9, with purity ≥98%. This compound serves as a tool for studying orexin receptor pharmacology but lacks comprehensive published characterization.
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| Molecular Formula |
C21H22N8O3
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|---|---|
| Molecular Weight |
434.451182842255
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| Exact Mass |
434.181
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| CAS # |
1293282-55-9
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| PubChem CID |
67116386
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
2.5
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
32
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| Complexity |
690
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(C1=C(C=CC=C1N1N=CC=N1)[N+](=O)[O-])N1CC2CN(C3N=C(C)C=C(C)N=3)CC2C1
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| InChi Key |
MPDQVXKSEUGRGO-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C21H22N8O3/c1-13-8-14(2)25-21(24-13)27-11-15-9-26(10-16(15)12-27)20(30)19-17(28-22-6-7-23-28)4-3-5-18(19)29(31)32/h3-8,15-16H,9-12H2,1-2H3
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| Chemical Name |
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-nitro-6-(triazol-2-yl)phenyl]methanone
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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: 33.33 mg/mL (76.72 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 3.33 mg/mL (7.66 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 33.3 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: ≥ 3.33 mg/mL (7.66 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 33.3 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 3.33 mg/mL (7.66 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.3018 mL | 11.5088 mL | 23.0176 mL | |
| 5 mM | 0.4604 mL | 2.3018 mL | 4.6035 mL | |
| 10 mM | 0.2302 mL | 1.1509 mL | 2.3018 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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