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| Other Sizes |
| Targets |
PEGs
As a PEG-based PROTAC linker, Bis-PEG4-t-butyl ester does not have a specific biological target itself but serves as a structural component in PROTAC molecules. The PEG category of linkers is used to connect the E3 ubiquitin ligase ligand to the target protein ligand in PROTAC design. The t-butyl ester groups can be deprotected under acidic conditions to reveal carboxylic acids for conjugation to primary amines via amide bond formation. |
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| ln Vitro |
One ligand is for an E3 ubiquitin ligase, and the other is for the target protein; these two ligands are joined by a linker to form PROTACs. The intracellular ubiquitin-proteasome system is utilized by PROTACs to specifically destroy target proteins[1].
Bis-PEG4-t-butyl ester functions as a linker component in in vitro PROTAC synthesis and bioconjugation applications. The t-butyl ester groups can be deprotected under acidic conditions to reveal carboxylic acids for conjugation to primary amines via amide bond formation. The PEG4 spacer provides water solubility and molecular flexibility. In vitro studies typically involve deprotection and conjugation of this linker to various ligands to evaluate its effectiveness in facilitating protein degradation. The compound is commonly used in the synthesis of multifunctional molecules and polymer modification. |
| ln Vivo |
In vivo activity data for Bis-PEG4-t-butyl ester as a standalone compound are not reported, as it is utilized as a synthetic linker rather than as a therapeutic agent. The in vivo efficacy of PROTAC molecules incorporating this PEG4 linker would depend on the specific target protein ligand and the overall pharmacokinetic properties of the complete PROTAC construct.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for Bis-PEG4-t-butyl ester typically involve conjugation studies rather than direct binding measurements. The t-butyl ester groups can be deprotected and the resulting carboxylic acids can be activated for conjugation to primary amines. Conjugation efficiency can be assessed by techniques such as NMR spectroscopy, mass spectrometry, or HPLC. Surface plasmon resonance (SPR) may be employed to evaluate the binding of PROTAC molecules containing this linker to their targets.
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| Cell Assay |
In vitro cell-based assays using Bis-PEG4-t-butyl ester typically involve its incorporation into PROTAC molecules, followed by evaluation in cell culture systems. Cells are treated with PROTACs containing this PEG4 linker, and target protein degradation is measured by Western blotting or immunofluorescence. Dose-response experiments are performed to determine optimal concentrations for degradation studies. The PEG4 chain provides water solubility, facilitating compound handling and delivery in cell culture media.
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| Animal Protocol |
In vivo animal studies using Bis-PEG4-t-butyl ester are conducted as part of the evaluation of complete PROTAC molecules that incorporate this PEG4 linker. Typical protocols involve administering PROTAC constructs to animal models, followed by assessment of pharmacokinetics, biodistribution, or efficacy. The PEG4 spacer is expected to improve the pharmacokinetic profile by increasing hydrophilicity.
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| ADME/Pharmacokinetics |
As a linker rather than a therapeutic drug, comprehensive pharmacokinetic data for Bis-PEG4-t-butyl ester alone are not available. The compound has a molecular formula of C20H38O8 and a molecular weight of 406.51. The compound is also known as Di-tert-butyl 4.... The Smiles is CC(C)(C)OC(=O)CCOCCOCCOCCOCCC(=O)OC(C)(C)C. It is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs.
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| Toxicity/Toxicokinetics |
The toxicity profile of Bis-PEG4-t-butyl ester as an individual compound is not extensively characterized, as it is primarily used as a research reagent and synthetic linker. The compound is intended for research use only and is not approved for therapeutic use in humans. Standard laboratory safety practices, including the use of personal protective equipment, are recommended.
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| References | |
| Additional Infomation |
Bis-PEG4-t-butyl ester (CAS 2100306-53-2) has a molecular formula of C20H38O8 and a molecular weight of 406.51. It is a homobifunctional PEG linker that can be used in the synthesis of a series of PROTACs. The compound features two t-butyl ester-protected carboxylic acid groups connected by a PEG4 spacer. It is part of the PEG category of PROTAC linkers.
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| Molecular Formula |
C20H38O8
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|---|---|
| Molecular Weight |
406.510927677155
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| Exact Mass |
406.256
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| CAS # |
2100306-53-2
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| PubChem CID |
118796280
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| Appearance |
Colorless to light yellow liquid
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| LogP |
1.3
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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 |
19
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| Heavy Atom Count |
28
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| Complexity |
383
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| Defined Atom Stereocenter Count |
0
|
| SMILES |
C(OC(C)(C)C)(=O)CCOCCOCCOCCOCCC(OC(C)(C)C)=O
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| InChi Key |
BEMRKFMWPQHBBR-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C20H38O8/c1-19(2,3)27-17(21)7-9-23-11-13-25-15-16-26-14-12-24-10-8-18(22)28-20(4,5)6/h7-16H2,1-6H3
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| Chemical Name |
tert-butyl 3-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate
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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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.4600 mL | 12.2998 mL | 24.5996 mL | |
| 5 mM | 0.4920 mL | 2.4600 mL | 4.9199 mL | |
| 10 mM | 0.2460 mL | 1.2300 mL | 2.4600 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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