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| Targets |
BPK-21 specifically targets C342 in the helicase ERCC3 (XPB), a core subunit of the general transcription factor TFIIH. ERCC3 is involved in transcription and nucleotide excision repair. By covalently binding to C342, BPK-21 blocks ERCC3 function, thereby suppressing T cell activation. The compound's selectivity for ERCC3 makes it a valuable tool for studying the role of this helicase in T cell biology and immune regulation.
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| ln Vitro |
T cell activation is considerably reduced by BPK-21 (20 μM)[1]. Blocking ERCC3 function, which may operate downstream or independently of pathways implicated in NFAT and NF-kB activation, is most likely how BPK-21 reduces T cell activation[1].
In vitro, BPK-21 suppresses T cell activation by blocking ERCC3 function. It acts as a covalent inhibitor that selectively targets cysteine 342 in the helicase domain of ERCC3. The compound's activity has been characterized in biochemical and cell-based studies. It is an active acrylamide that forms a covalent bond with its target, leading to irreversible inhibition of ERCC3 helicase activity. Specific IC₅₀ values for its in vitro activity have not been reported in the available literature. |
| ln Vivo |
In vivo activity data for BPK-21 have not been reported in the available literature. As a covalent inhibitor targeting ERCC3, its in vivo effects would depend on its pharmacokinetic properties and target engagement in relevant tissues. The compound is primarily used as a research tool for studying T cell activation mechanisms. In vivo studies would be required to evaluate its potential therapeutic applications and systemic effects.
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| Enzyme Assay |
Non-cellular assays for BPK-21 would typically involve biochemical assays to evaluate its binding to ERCC3. Surface plasmon resonance (SPR) or isothermal titration calorimetry (ITC) could be used to measure binding affinity. Covalent binding to C342 can be assessed using mass spectrometry to confirm the formation of the covalent adduct. ERCC3 helicase activity assays measuring ATP hydrolysis or DNA unwinding could be used to evaluate the compound's inhibitory effect on enzyme function.
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| Cell Assay |
Cell-based assays for BPK-21 would involve evaluating its effects on T cell activation. Human peripheral blood mononuclear cells (PBMCs) or purified T cells could be stimulated with anti-CD3/anti-CD28 in the presence of BPK-21, and T cell proliferation could be measured by CFSE dilution or [³H]-thymidine incorporation. Cytokine secretion (IL-2, IFN-γ) could be measured by ELISA. ERCC3 function could be assessed by measuring its effect on transcription or DNA repair in treated cells.
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| Animal Protocol |
In vivo animal studies for BPK-21 have not been reported in the available literature. As a research tool for studying T cell activation, potential in vivo models could include mouse models of T cell-mediated diseases such as autoimmune or inflammatory conditions. Pharmacokinetic and toxicity studies in rodents would be necessary to evaluate its systemic exposure and safety profile. However, specific protocols for in vivo studies of BPK-21 are not documented in the search results.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for BPK-21 have not been reported in the available literature. As a small molecule with a molecular weight of 466.28 g/mol, its absorption, distribution, metabolism, and excretion would depend on its physicochemical properties. The compound is an acrylamide-based covalent inhibitor, which may have implications for its metabolic stability and protein binding. No specific pharmacokinetic parameters have been documented for this compound.
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| Toxicity/Toxicokinetics |
No toxicity data have been reported for BPK-21 in the available literature. As a research compound, it should be handled with standard laboratory safety precautions. The compound is an active acrylamide, which may have reactivity concerns and could potentially form covalent adducts with proteins. Its safety profile in humans has not been evaluated. The compound is for research use only and is not intended for human therapeutic use.
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| References |
[1]. Ekaterina V Vinogradova, et al. An Activity-Guided Map of Electrophile-Cysteine Interactions in Primary Human T Cells. Cell. 2020 Aug 20;182(4):1009-1026.e29.
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| Additional Infomation |
BPK-21 is a research compound, not an approved pharmaceutical drug. It is a covalent inhibitor that selectively targets cysteine 342 in the helicase ERCC3 and suppresses T cell activation through blockade of ERCC3 function. The compound is an active acrylamide-based research reagent used for biochemical and cell-based studies. It is a valuable tool for studying the role of ERCC3 in T cell biology and immune regulation. BPK-21 is not intended for human therapeutic use and is for research purposes only.
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| Molecular Formula |
C23H16CL2F3NO2
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|---|---|
| Molecular Weight |
466.28
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| Exact Mass |
465.051
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| CAS # |
2305052-77-9
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| PubChem CID |
138506247
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| Appearance |
White to off-white solid powder
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| LogP |
7
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
31
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| Complexity |
612
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C=CC(=O)N(CC1=C(C(=CC=C1)Cl)Cl)C2=CC(=C(C=C2)OC3=CC=CC=C3)C(F)(F)F
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| InChi Key |
LTDXUNCJQPHZOF-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C23H16Cl2F3NO2/c1-2-21(30)29(14-15-7-6-10-19(24)22(15)25)16-11-12-20(18(13-16)23(26,27)28)31-17-8-4-3-5-9-17/h2-13H,1,14H2
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| Chemical Name |
N-[(2,3-dichlorophenyl)methyl]-N-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enamide
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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: 50 mg/mL (107.23 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (10.72 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 50.0 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 (5.36 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 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 (5.36 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 | 2.1446 mL | 10.7232 mL | 21.4463 mL | |
| 5 mM | 0.4289 mL | 2.1446 mL | 4.2893 mL | |
| 10 mM | 0.2145 mL | 1.0723 mL | 2.1446 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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