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| 5mg |
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| 10mg |
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| Targets |
PKUMDL-LC-101-D04 targets glutathione peroxidase 4 (GPX4), a selenoenzyme that plays a critical role in protecting cells from lipid peroxidation and ferroptosis. It is a potent allosteric activator with a pEC50 of 4.7. By activating GPX4, PKUMDL-LC-101-D04 enhances the enzyme's ability to reduce lipid hydroperoxides, thereby suppressing ferroptosis and inflammation.
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| ln Vitro |
In vitro, PKUMDL-LC-101-D04 increases GPX4 activity to 150% of control levels at 20 μM in cell-free assays. In cell extracts, it achieves 150% GPX4 activity at 61 μM in wild-type mouse embryonic fibroblast (MEF) extracts, but not in Gpx4-/- MEF extracts, confirming target specificity. At 200 μM, PKUMDL-LC-101-D04 also reduces cholesterol hydroperoxide-induced MEF death, demonstrating its protective effects against ferroptosis.
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| ln Vivo |
In vivo activity of PKUMDL-LC-101-D04 has not been extensively reported. As a GPX4 activator that suppresses ferroptosis and inflammation, it may have potential for treating diseases associated with oxidative stress and ferroptosis, such as neurodegenerative disorders, ischemic injury, and inflammatory diseases. However, detailed in vivo efficacy data are limited in publicly available sources.
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| Enzyme Assay |
The in vitro enzyme assay for PKUMDL-LC-101-D04 involves measuring its activation of GPX4 enzymatic activity. Recombinant GPX4 is incubated with the compound at various concentrations in the presence of a reducing substrate (e.g., glutathione) and a peroxide substrate (e.g., cumene hydroperoxide or hydrogen peroxide). GPX4 activity is measured by monitoring the consumption of peroxide or the production of oxidized glutathione using colorimetric or fluorometric assays. The pEC50 for activation is calculated from dose-response curves.
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| Cell Assay |
The in vitro cell-based assay for PKUMDL-LC-101-D04 involves culturing mouse embryonic fibroblasts (MEFs) and treating them with the compound to assess its effects on ferroptosis. Wild-type and Gpx4-/- MEFs are treated with PKUMDL-LC-101-D04 at various concentrations (e.g., 61 μM) in the presence of cholesterol hydroperoxide or other ferroptosis inducers. Cell viability is assessed using MTT or CellTiter-Glo assays to determine the protective effects of GPX4 activation. GPX4 activity in cell extracts can also be measured to confirm target engagement.
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| Animal Protocol |
In vivo animal studies for PKUMDL-LC-101-D04 have not been extensively reported. If conducted, such studies might involve mouse models of ferroptosis-associated diseases, such as ischemia-reperfusion injury, neurodegeneration, or inflammatory diseases. PKUMDL-LC-101-D04 would be administered orally or intraperitoneally, and endpoints would include tissue damage markers, inflammatory markers, and histopathology. No specific data are available from publicly accessible sources.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of PKUMDL-LC-101-D04 have not been extensively characterized. As a small molecule with a molecular weight of 378.94 and a molecular formula of C14H23ClN4O2S2, it is expected to have moderate oral bioavailability. The compound is soluble in DMSO (~250 mg/mL) and can be formulated for in vivo administration. Detailed PK parameters such as half-life, Cmax, and bioavailability are not available from publicly accessible sources.
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| Toxicity/Toxicokinetics |
The toxicity profile of PKUMDL-LC-101-D04 has not been systematically evaluated. As a GPX4 activator that suppresses ferroptosis, its primary safety concerns would relate to on-target effects on oxidative stress regulation. Standard toxicology assessments would include acute and sub-chronic toxicity studies in rodents, with endpoints including clinical signs, body weight, clinical pathology, and histopathology. No specific toxicity data are available from publicly accessible sources.
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| References | |
| Additional Infomation |
PKUMDL-LC-101-D04 is a research compound and has not been approved for clinical use. It is a potent allosteric activator of GPX4 with a pEC50 of 4.7, also known as GPX4-Activator-1d4. The compound increases GPX4 activity to 150% of control levels and effectively suppresses ferroptosis and inflammation. It is a valuable tool for studying oxidative stress, ferroptosis, and inflammatory diseases.
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| Molecular Formula |
C14H23CLN4O2S2
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|---|---|
| Molecular Weight |
378.941019296646
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| Exact Mass |
378.095
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| Elemental Analysis |
C, 44.38; H, 6.12; Cl, 9.36; N, 14.79; O, 8.44; S, 16.92
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| CAS # |
2143896-83-5
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| Related CAS # |
2143896-83-5 (HCl);2143896-82-4;
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| PubChem CID |
155543553
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| Appearance |
White to off-white solid powder
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| Hydrogen Bond Donor Count |
5
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
23
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| Complexity |
450
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| Defined Atom Stereocenter Count |
0
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| SMILES |
Cl.S(C1C=CC(=CC=1)NC(NC1CCCC1)=S)(NCCN)(=O)=O
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| InChi Key |
FELDRJSFLBINQS-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C14H22N4O2S2.ClH/c15-9-10-16-22(19,20)13-7-5-12(6-8-13)18-14(21)17-11-3-1-2-4-11;/h5-8,11,16H,1-4,9-10,15H2,(H2,17,18,21);1H
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| Chemical Name |
N-(2-aminoethyl)-4-[[(cyclopentylamino)thioxomethyl]amino]-benzenesulfonamide, monohydrochloride
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| Synonyms |
PKUMDL-LC-101-D04 ;
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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, avoid exposure to moisture. |
| 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 : ~250 mg/mL (~659.74 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: 2.08 mg/mL (5.49 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 sonication.
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 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.6389 mL | 13.1947 mL | 26.3894 mL | |
| 5 mM | 0.5278 mL | 2.6389 mL | 5.2779 mL | |
| 10 mM | 0.2639 mL | 1.3195 mL | 2.6389 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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