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5mg |
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10mg |
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25mg |
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50mg |
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100mg |
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N-piperidine Ibrutinib HCl, the hydrochloride salt of N-piperidine Ibrutinib, is an intermediate used in the synthesis of BTK-targeted PROTACs such as SJF620 (DC50 of 7.9 nM for degrading BTK). N-piperidine Ibrutinib, an Ibrutinib derivative, likewise exhibits strong BTK inhibitory activity, with IC50s of 51.0 and 30.7 nM for BTK (WT) and BTK (C481S), respectively.
Targets |
WT BTK (IC50 = 51.0 nM); C481S BTK (IC50 = 30.7 nM)
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ln Vitro |
N-piperidine ibrutinib hydrochloride is a BTK ligand that can be utilized in the production of several PROTACs. Effective PROTAC BTK degraders are SJF638, SJF678, and SJF608, with DC50 values of 374, 162, and 8.3 nM, respectively [2].
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References |
[1]. Buhimschi AD, et al. Targeting the C481S Ibrutinib-Resistance Mutation in Bruton's Tyrosine Kinase Using PROTAC-Mediated Degradation. Biochemistry. 2018 Jul 3;57(26):3564-3575.
[2]. Jaime-Figueroa S, et al. Design, synthesis and biological evaluation of Proteolysis Targeting Chimeras (PROTACs) as a BTK degraders with improved pharmacokinetic properties. Bioorg Med Chem Lett. 2020 Feb 1;30(3):126877. |
Molecular Formula |
C₂₂H₂₃CLN₆O
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Molecular Weight |
422.91
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Exact Mass |
422.16
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Elemental Analysis |
C, 62.48; H, 5.48; Cl, 8.38; N, 19.87; O, 3.78
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CAS # |
2231747-18-3
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Related CAS # |
2231747-18-3
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Appearance |
Solid
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SMILES |
C1CNCCC1N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N.Cl
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InChi Key |
ORBFZIXZKIUECG-UHFFFAOYSA-N
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InChi Code |
InChI=1S/C22H22N6O.ClH/c23-21-19-20(15-6-8-18(9-7-15)29-17-4-2-1-3-5-17)27-28(22(19)26-14-25-21)16-10-12-24-13-11-16;/h1-9,14,16,24H,10-13H2,(H2,23,25,26);1H
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Chemical Name |
3-(4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
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Synonyms |
Npiperidine; Ibrutinib HCl; N piperidine; Ibrutinib HCl
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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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
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) |
Water: ~85 mg/mL (~201 mM)
DMSO: ~11 mg/mL (~26.0 mM) |
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Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.91 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 (5.91 mM) 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; with ultrasonication. 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 (5.91 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 | 2.3646 mL | 11.8228 mL | 23.6457 mL | |
5 mM | 0.4729 mL | 2.3646 mL | 4.7291 mL | |
10 mM | 0.2365 mL | 1.1823 mL | 2.3646 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.