| Size | Price | Stock | Qty |
|---|---|---|---|
| 5g |
|
||
| Other Sizes |
| Targets |
CYP1A2 3.3 μM (IC50) CYP2B6 480 μM (IC50)
Cytochrome P450 1A2 (CYP1A2); also weakly inhibits CYP2B6. |
|---|---|
| ln Vitro |
Exhibits potent and selective inhibition of CYP1A2 with an IC50 of 3.3 uM. It shows weak inhibition of CYP2B6 with an IC50 of 480 uM, representing a 145-fold selectivity for CYP1A2 over CYP2B6. No significant activity against other CYP isoforms is reported.
|
| Enzyme Assay |
A recombinant enzyme-based inhibition assay using human CYP1A2 supersomes is typically employed. The assay uses a fluorogenic CYP1A2 substrate (e.g., 7-ethoxyresorufin). Serial compound dilutions are pre-incubated with the enzyme and NADPH, followed by substrate addition. Fluorescence (excitation 535 nm, emission 595 nm) is measured kinetically to determine IC50 values, with a positive control inhibitor like furafylline.
|
| Cell Assay |
No cell-based assays are typically performed as the compound is a direct enzyme inhibitor. However, human hepatocytes can be used to assess CYP inhibition in a cellular context. Cells are treated with the compound, and probe substrates are added. Metabolite formation is analyzed by LC-MS to evaluate functional enzyme activity in a more physiologically relevant system.
|
| Animal Protocol |
In vivo activity is typically assessed in rodent models. Animals (e.g., Sprague-Dawley rats) are administered the compound by oral gavage or intravenous injection. Plasma and/or tissue samples are collected at various time points. CYP1A2 activity is determined by measuring the metabolic ratio of a specific probe substrate, such as caffeine, or by analyzing drug clearance of a co-administered CYP1A2 substrate.
|
| ADME/Pharmacokinetics |
Oral bioavailability is likely moderate due to potential first-pass metabolism, though no detailed PK data are published. As a CYP1A2 inhibitor, its clearance can influence the pharmacokinetics of co-administered drugs that are substrates of this enzyme, potentially leading to drug-drug interactions.
|
| Toxicity/Toxicokinetics |
No detailed toxicology data are publicly available for this compound specifically. As a naturally occurring quinoline derivative, standard acute and repeat-dose toxicity studies in rodents would be required for further development. Potential genotoxicity screening (e.g., Ames test) is recommended.
|
| References |
|
| Additional Infomation |
Roots from Peucedanum praeruptorum II
This compound is a research chemical, not an approved drug. It serves as a valuable tool for studying CYP1A2-mediated drug metabolism and potential drug-drug interactions. It demonstrates high selectivity for CYP1A2 over other CYP isoforms, making it a specific probe inhibitor for this enzyme in in vitro metabolism assays. |
| Molecular Formula |
C11H11N
|
|---|---|
| Molecular Weight |
157.22
|
| Exact Mass |
157.089
|
| CAS # |
877-43-0
|
| PubChem CID |
13414
|
| Appearance |
Light yellow to brown solid powder
|
| Density |
1.1±0.1 g/cm3
|
| Boiling Point |
266.5±0.0 °C at 760 mmHg
|
| Melting Point |
57-59 °C(lit.)
|
| Flash Point |
106.5±11.3 °C
|
| Vapour Pressure |
0.0±0.5 mmHg at 25°C
|
| Index of Refraction |
1.611
|
| LogP |
3
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
1
|
| Rotatable Bond Count |
0
|
| Heavy Atom Count |
12
|
| Complexity |
155
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CC1=CC2=C(C=C1)N=C(C=C2)C
|
| InChi Key |
JJPSZKIOGBRMHK-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3
|
| Chemical Name |
2,6-dimethylquinoline
|
| HS Tariff Code |
2934.99.9001
|
| 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)
|
| Solubility (In Vitro) |
DMSO: 100 mg/mL (636.05 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (15.90 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 25.0 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: ≥ 2.5 mg/mL (15.90 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 25.0 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: ≥ 2.5 mg/mL (15.90 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 | 6.3605 mL | 31.8026 mL | 63.6051 mL | |
| 5 mM | 1.2721 mL | 6.3605 mL | 12.7210 mL | |
| 10 mM | 0.6361 mL | 3.1803 mL | 6.3605 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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