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| Targets |
BCP-T.A targets glutathione peroxidase 4 (GPX4), a key enzyme that protects cells against oxidative damage by reducing lipid hydroperoxides. By binding to GPX4, BCP-T.A inhibits its activity, leading to the accumulation of lipid peroxides and the induction of ferroptosis, a form of iron-dependent cell death. The compound shows potent ferroptosis-inducing activity in various cell lines with IC50 values ranging from 10 nM to 367 nM. BCP-T.A also contains an alkyne group for click chemistry applications.
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| ln Vitro |
Several cell lines (NCI-H522, T-1080, MDA-MB-468, MDA-MB-231, HeLa, HCT-116, U2OS, WI-38, and MEFS) exhibit ferroptosis when exposed to BCP-TA; the IC50 values range from 10 nM to 367 nM[1]. The BCP-TA (0.5 μM, 3 h) demonstrated by the Cellular Thermal Shift Assay (CETSA) [1] binds to GPX4 and promotes lipid peroxidation.
In vitro, BCP-T.A is a potent inducer of ferroptosis. It induces ferroptosis in NCI H522 non-small cell lung cancer cells with an IC50 of 17 nM. The compound induces ferroptosis in various cell lines with IC50 values ranging from 10 nM to 367 nM. BCP-T.A (0.5 μM, 3 hours) binds to GPX4 and increases lipid peroxides, as demonstrated by cellular thermal shift assay (CETSA). The ferroptosis-inducing effect can be blocked by the ferroptosis inhibitor liproxstatin-1. BCP-T.A is a click chemistry reagent containing an alkyne group. |
| ln Vivo |
Specific in vivo activity data for BCP-T.A are not detailed in the available literature. As a potent ferroptosis inducer, it is being investigated for its potential in cancer therapy. Its in vivo effects would be mediated through the induction of ferroptosis in tumor cells. Further studies in animal models are needed to confirm its in vivo efficacy, pharmacokinetics, and safety. The compound is currently in the research phase.
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| Enzyme Assay |
In vitro assays for BCP-T.A typically involve measuring its effects on cell viability and ferroptosis induction. Cells are treated with varying concentrations of the compound (e.g., 0-10 µM) for 24-72 hours. Cell viability is assessed using MTT, CCK-8, or other cell viability assays. Ferroptosis is confirmed by measuring lipid peroxidation levels using fluorescent probes such as C11-BODIPY 581/591. The compound's binding to GPX4 can be assessed by cellular thermal shift assay (CETSA). The compound is typically dissolved in DMSO for stock solutions and diluted in cell culture medium.
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| Cell Assay |
In vitro cell-based assays for BCP-T.A are performed in various cancer cell lines including NCI H522 non-small cell lung cancer cells. Cells are seeded in multi-well plates and treated with varying concentrations of the compound (0-10 µM) for 24-72 hours. Cell viability is measured using standard assays. Lipid peroxidation is measured using fluorescent probes. The ferroptosis-inducing effect can be confirmed by co-treatment with the ferroptosis inhibitor liproxstatin-1, which should rescue cell viability. The compound is typically dissolved in DMSO and diluted in cell culture medium.
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| Animal Protocol |
Specific in vivo animal experiment protocols for BCP-T.A are not detailed in the available literature. However, as a potential anti-cancer agent, it would likely be tested in tumor xenograft models in mice. The compound could be administered orally, intraperitoneally, or intravenously. Tumor growth would be monitored, and ferroptosis markers would be assessed in tumor tissues. The route of administration and dosing would depend on the specific experimental design.
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| ADME/Pharmacokinetics |
BCP-T.A has a molecular weight of 456.39 g/mol and the formula C23H19Cl2N3OS. The compound is a tunable heterocyclic electrophile that functions as a potent ferroptosis inducer. It is also a click chemistry reagent containing an alkyne group. For storage, the compound is kept at -20°C. It is soluble in DMSO and other organic solvents. The compound is intended for research use only.
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| Toxicity/Toxicokinetics |
Specific toxicological data for BCP-T.A are not provided in the available sources. As a research chemical, its safety profile in humans has not been established. The compound is classified as a research reagent and is not for therapeutic or veterinary use. Standard laboratory safety precautions should be followed when handling this compound, including the use of appropriate personal protective equipment. Its potency as a ferroptosis inducer suggests it should be handled with care.
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| References | |
| Additional Infomation |
BCP-T.A (CAS 2786829-70-5) is a tunable heterocyclic electrophile that functions as a potent ferroptosis inducer by targeting glutathione peroxidase 4 (GPX4). It has the molecular formula C23H19Cl2N3OS and a molecular weight of 456.39 g/mol. BCP-T.A induces ferroptosis in NCI H522 non-small cell lung cancer cells with an IC50 of 17 nM. It induces ferroptosis in various cell lines with IC50 values ranging from 10 nM to 367 nM. BCP-T.A is also a click chemistry reagent containing an alkyne group. The compound is intended for research use only.
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| Molecular Formula |
C23H19CL2N3OS
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| Molecular Weight |
456.387461900711
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| Exact Mass |
455.062
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| CAS # |
2786829-70-5
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| Related CAS # |
2786829-70-5;
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| PubChem CID |
164946731
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| Appearance |
White to light yellow solid powder
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| LogP |
5.3
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
30
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| Complexity |
610
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1C=CC(=CC=1)C(C1C=CC(=CC=1)Cl)N1CCN(C(C2=CSC(C#C)=N2)=O)CC1
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| InChi Key |
XWHYWEHRTWXUFV-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C23H19Cl2N3OS/c1-2-21-26-20(15-30-21)23(29)28-13-11-27(12-14-28)22(16-3-7-18(24)8-4-16)17-5-9-19(25)10-6-17/h1,3-10,15,22H,11-14H2
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| Chemical Name |
[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone
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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 | 2.1911 mL | 10.9555 mL | 21.9111 mL | |
| 5 mM | 0.4382 mL | 2.1911 mL | 4.3822 mL | |
| 10 mM | 0.2191 mL | 1.0956 mL | 2.1911 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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