| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| 5mg |
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| 10mg | |||
| Other Sizes |
| Targets |
Bruton's tyrosine kinase (BTK). As a metabolite of ibrutinib, it retains the ability to covalently bind to the C481 residue in the ATP-binding pocket of BTK, thus inhibiting its activity. However, it is primarily a metabolic breakdown product, less potent than the parent drug.
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|---|---|
| ln Vitro |
Ibrutinib-MPEA is an active metabolite. Ibrutinib is metabolized by CYP3A4 and CYP3A5 to form several metabolites, including MPEA (a dihydrodiol metabolite). Its in vitro activity against BTK is significantly reduced compared to the parent drug, but it still retains some inhibitory activity. It is an important compound for pharmacokinetic studies.
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| ln Vivo |
Ibrutinib-MPEA is used as a standard to quantify the drug and its metabolites in biological samples. For research use, it is not typically administered alone for in vivo efficacy. Its levels are measured in pharmacokinetic and toxicokinetic studies following ibrutinib administration to understand drug metabolism and clearance.
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| Enzyme Assay |
Cell-free assays are not applicable for this purpose. For use as an analytical standard, the compound is dissolved in a suitable solvent like methanol or acetonitrile. It is then used to prepare calibration curves for LC-MS/MS analysis by spiking it into blank biological matrices (plasma, urine, or tissue homogenate).
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| Cell Assay |
Cells are not used with this compound in its primary role as an analytical standard. For reference, the parent compound ibrutinib is tested in B-cell lymphoma cell lines (e.g., TMD-8, REC-1). The metabolite can be used in such assays to compare its activity, but it is not its primary use.
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| Animal Protocol |
For in vivo studies, ibrutinib is administered to animals (rats, dogs). Blood and tissue samples are collected at various time points. Ibrutinib-MPEA (the dihydrodiol metabolite) serves as an analytical standard to quantify the concentration of this specific metabolite in these samples using LC-MS/MS.
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| ADME/Pharmacokinetics |
The pharmacokinetics of ibrutinib-MPEA are derived from ibrutinib metabolism studies. After ibrutinib administration, its metabolites (including MPEA) are detected in plasma. The terminal half-life of ibrutinib is 2-3 hours, and the metabolite exposure is typically much lower than that of the parent drug. It is cleared by further metabolism.
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| Toxicity/Toxicokinetics |
As a metabolite of an approved drug, the toxicity of ibrutinib is well-characterized (e.g., diarrhea, fatigue, atrial fibrillation). The MPEA metabolite is generally considered to have less potent pharmacological activity and therefore contributes less to the efficacy/toxicity profile. It is an analytical standard.
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| References | |
| Additional Infomation |
Other information: Ibrutinib-MPEA is a useful tool for researchers studying the metabolism of ibrutinib. Its CAS number is 1710768-30-1. It is available as a research-grade chemical, with purity greater than 98%, for use as a reference standard in LC-MS/MS applications. It is not intended for therapeutic use.
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| Molecular Formula |
C32H39N9O2
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|---|---|
| Molecular Weight |
581.71116566658
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| Exact Mass |
581.322
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| CAS # |
1710768-30-1
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| PubChem CID |
59799011
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| Appearance |
White to yellow solid powder
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| LogP |
2.1
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
9
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| Rotatable Bond Count |
9
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| Heavy Atom Count |
43
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| Complexity |
901
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| Defined Atom Stereocenter Count |
1
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| SMILES |
O=C(/C=C/CN1CCN(CCN)CC1)N1CCC[C@H](C1)N1C2C(=C(N)N=CN=2)C(C2C=CC(=CC=2)OC2C=CC=CC=2)=N1
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| InChi Key |
RQQVGXHWCJBNPV-DSCGJTOLSA-N
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| InChi Code |
InChI=1S/C32H39N9O2/c33-14-17-39-20-18-38(19-21-39)15-5-9-28(42)40-16-4-6-25(22-40)41-32-29(31(34)35-23-36-32)30(37-41)24-10-12-27(13-11-24)43-26-7-2-1-3-8-26/h1-3,5,7-13,23,25H,4,6,14-22,33H2,(H2,34,35,36)/b9-5+/t25-/m1/s1
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| Chemical Name |
(E)-4-[4-(2-aminoethyl)piperazin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-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: 33.33 mg/mL (57.30 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: 5 mg/mL (8.60 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 50.0 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. Solubility in Formulation 2: ≥ 3.33 mg/mL (5.72 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. View More
Solubility in Formulation 3: ≥ 3.33 mg/mL (5.72 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 | 1.7191 mL | 8.5953 mL | 17.1907 mL | |
| 5 mM | 0.3438 mL | 1.7191 mL | 3.4381 mL | |
| 10 mM | 0.1719 mL | 0.8595 mL | 1.7191 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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