| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg | |||
| Other Sizes |
| Targets |
Nilotinib D6 targets the same Bcr-Abl tyrosine kinase as Nilotinib. Nilotinib is an orally available inhibitor of Bcr-Abl tyrosine kinase with antineoplastic activity. The deuterium labeling does not significantly alter target binding affinity or selectivity, but provides a mass shift that allows differentiation from the unlabeled compound in analytical assays. Nilotinib is used for the treatment of chronic myeloid leukemia (CML).
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| ln Vitro |
In vitro studies with Nilotinib D6 primarily focus on its use as an analytical internal standard rather than its pharmacological activity. The compound is used in LC-MS/MS methods for the quantification of Nilotinib in biological matrices. The deuterium labeling provides a mass shift that allows differentiation from the unlabeled compound, enabling accurate quantification. The compound's in vitro activity at Bcr-Abl tyrosine kinase is expected to be similar to that of unlabeled Nilotinib.
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| ln Vivo |
In vivo studies using Nilotinib D6 are primarily pharmacokinetic, where the compound serves as an internal standard for the quantification of Nilotinib in biological samples. The deuterium-labeled compound can be co-administered with unlabeled Nilotinib to study absorption, distribution, metabolism, and excretion. It has been used in bioequivalence studies and method validation for regulatory submissions. Its in vivo pharmacological effects are expected to be similar to those of Nilotinib, a Bcr-Abl tyrosine kinase inhibitor used for the treatment of CML.
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| Enzyme Assay |
In vitro enzyme/receptor binding (non-cell) assays for Nilotinib D6 are typically performed as part of analytical method validation rather than pharmacological characterization. The compound is used as an internal standard in LC-MS/MS assays for the quantification of Nilotinib. Kinase inhibition assays (e.g., Bcr-Abl kinase assays) can be performed using recombinant kinase and peptide substrates, but the deuterated compound is primarily used for analytical purposes. The compound is dissolved in appropriate solvents (methanol, acetonitrile, or DMSO) and spiked into biological matrices at known concentrations. Calibration curves are generated by plotting the peak area ratio of Nilotinib to Nilotinib D6 against the concentration of Nilotinib.
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| Cell Assay |
For in vitro cell-based assays, Nilotinib D6 can be used in studies investigating Nilotinib's cellular effects. Cells expressing Bcr-Abl (e.g., K562 leukemia cells) are cultured in appropriate media and treated with the compound. Bcr-Abl inhibition is confirmed by measuring the phosphorylation of downstream substrates via Western blot. Cell viability and proliferation are assessed by MTT or CellTiter-Glo assays. Apoptosis is evaluated by Annexin V/PI staining and caspase-3/7 activity assays. However, the compound's primary use is as an analytical internal standard.
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| Animal Protocol |
In vivo animal studies with Nilotinib D6 are primarily pharmacokinetic. The compound is administered orally or intravenously to rodents at doses determined from pharmacokinetic studies, and blood samples are collected at predetermined time points. Plasma concentrations of both labeled and unlabeled Nilotinib are analyzed by LC-MS/MS using Nilotinib D6 as the internal standard. For pharmacodynamic studies, the compound's effects on Bcr-Abl-driven tumor growth can be evaluated in appropriate animal models. The deuterium labeling may affect the compound's metabolic stability, potentially altering its pharmacokinetic profile.
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| ADME/Pharmacokinetics |
Nilotinib D6 has a molecular weight of 535.55 g/mol and molecular formula C28H22F3N7O. The compound is a deuterium-labeled analog of Nilotinib. Pharmacokinetic properties are expected to be similar to Nilotinib, with the deuterium labeling potentially altering metabolic stability due to the isotope effect. Nilotinib is rapidly absorbed after oral administration and undergoes extensive metabolism. The compound is primarily excreted via bile. Nilotinib D6 is used in very small quantities as an analytical internal standard.
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| Toxicity/Toxicokinetics |
As a deuterium-labeled analogue of an approved drug, Nilotinib D6 is expected to have a similar toxicity profile to Nilotinib, though toxicity studies are typically not performed on the labeled compound due to its use as an analytical standard. Nilotinib has side effects including QT prolongation, hepatotoxicity, and myelosuppression. Nilotinib D6 is used in very small quantities as an analytical internal standard and does not pose significant toxicity risks under normal handling.
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| References | |
| Additional Infomation |
Nilotinib D6 is a deuterium-labeled form of Nilotinib, an orally available inhibitor of Bcr-Abl tyrosine kinase with antineoplastic activity. It has a molecular weight of 535.55 g/mol and molecular formula C28H22F3N7O. The compound is used as an internal standard for analytical method development, method validation, quality control applications for abbreviated new drug applications, or during commercial production of Nilotinib. Nilotinib D6 is not intended for therapeutic use and is for research and analytical use only.
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| Molecular Formula |
C28H16D6F3N7O
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|---|---|
| Molecular Weight |
535.553
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| Exact Mass |
535.221
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| CAS # |
1268356-17-7
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| Related CAS # |
Nilotinib;641571-10-0;Nilotinib hydrochloride;923288-95-3
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| PubChem CID |
131667930
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| Appearance |
White to off-white solid powder
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| LogP |
4.9
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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 |
6
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| Heavy Atom Count |
39
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| Complexity |
817
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1([2H])C([2H])=C(C([2H])([2H])[2H])C(NC2N=C(C3C=CC=NC=3)C=CN=2)=C([2H])C=1C(NC1C=C(N2C=NC(C)=C2)C=C(C(F)(F)F)C=1)=O
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| InChi Key |
HHZIURLSWUIHRB-AGINCAKFSA-N
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| InChi Code |
InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)/i1D3,5D,6D,10D
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| Chemical Name |
2,3,6-trideuterio-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide
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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 (~233.40 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.88 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 20.8 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 | 1.8672 mL | 9.3362 mL | 18.6724 mL | |
| 5 mM | 0.3734 mL | 1.8672 mL | 3.7345 mL | |
| 10 mM | 0.1867 mL | 0.9336 mL | 1.8672 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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