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Purity: ≥98%
| Targets |
I3MT-3 targets 3-mercaptopyruvate sulfurtransferase (3MST), an enzyme that catalyzes the transfer of sulfur from 3-mercaptopyruvate to acceptors, producing H2S and other sulfane sulfur species. The compound specifically targets a persulfurated cysteine residue located in the active site of 3MST, inhibiting the enzyme's activity. The IC50 for 3MST inhibition is 2.7 μM. I3MT-3 is inactive against other H2S/sulfane sulfur-producing enzymes, demonstrating excellent selectivity for 3MST. The compound is cell-membrane permeable, allowing it to access intracellular 3MST in living cells.
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| ln Vitro |
Even at 10 μM, I3MT-3 (1 μM) has strong inhibitory activity (80–90%) in the interstitium of HEK293 cells overexpressing 3MST. It is selective for 3MST. Furthermore, even at 100 μM, it has strong inhibitory action (80–90%). In live COS7 cells, I3MT-3 (1 μM) totally inhibits 3MST activity and shows significant alkalinity towards 3MST [1]. I3MT-3 reduces the concentration oscillation of the AzMC (fluorescent H2S label) signal when buffered with blocked human recombinase. It also inhibits the catalytic activity of 3-MST to inhibit the concentration oscillation of H2S generation. The dosage suppression of 3-MST activity from CT26 balanced slurry, which contains the murine form of the enzyme, is shown in I3MT-Figure 3 with an IC50 of 13.6 μM [1]. 2.3 μM was determined to be the IC50 of HMPSNE against mouse 3-MST, and AzMC fluorescence decreased with concentration inhibition [. A minor reduction of the signal was observed with I3MT-3 (10 μM-100 μM; AzMC after 3 hours of detection), however at 100 μM, HMPSNE entirely blocked AzMC-guided H2S fluorescence. Furthermore, HMPSNE shown the ability to inhibit its target, which is present in CT26 cells in situ (IC50 = 30 μM) [2]. I3MT-3 (0-300 μM; 5-50 hours) generates an inhibitory response without enhancing LDH signaling at 100 and 300 μM, meaning that cells do not trigger any discernible degree of apoptosis. However, it does not increase MTT turnover at 10 μM. The CT26 oxygen consumption rate (OCR) curve will be lowered as a result [2]. As I3MT-3 concentration rises (from 0-300 μM; 48 hours), CT26 cell growth is inhibited. Using the IncuCyte method, the confluency of HMPSNE-treated cells over a 48-hour period was meticulously observed [2].
I3MT-3 is a potent inhibitor of 3-mercaptopyruvate sulfurtransferase (3MST) with an IC50 of 2.7 μM. The compound specifically targets a persulfurated cysteine residue located in the active site of 3MST. I3MT-3 is inactive for other H2S/sulfane sulfur-producing enzymes. The compound is cell-membrane permeable, enabling inhibition of intracellular 3MST. It has been shown to inhibit its target in CT26 cells. |
| ln Vivo |
In vivo activity data for I3MT-3 are limited as the compound is primarily a research tool for in vitro studies. As a selective 3MST inhibitor, it may be used in animal models to study the role of 3MST and H2S signaling in various physiological and pathological processes. The compound's cell permeability and selectivity make it a valuable tool for investigating the biological functions of 3MST in live cells and potentially in vivo.
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| Enzyme Assay |
3MST enzymatic activity assays are performed using recombinant 3MST enzyme and 3-mercaptopyruvate as the substrate. The enzyme catalyzes the transfer of sulfur from 3-mercaptopyruvate to acceptors, producing pyruvate and sulfane sulfur. Activity is measured by detecting the formation of pyruvate or by using chromogenic substrates. I3MT-3 is incubated with the enzyme and substrate in assay buffer for 15-30 minutes at 37°C. The reaction is stopped and product formation is quantified. IC50 values are calculated from concentration-response curves. Selectivity is assessed by screening I3MT-3 against other H2S-producing enzymes.
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| Cell Assay |
Cell proliferation analysis [2]
Cell Types: CT26 cells Tested Concentrations: 0 μM; 10 μM; 30 μM; 100 μM; 300 μM Incubation Duration: 48 hrs (hours) Experimental Results: Slowed down the proliferation of CT26 cells. Cellular assays for 3MST inhibition typically employ cell lines with active 3MST expression, such as CT26 cells. Cells are treated with varying concentrations of I3MT-3 (typically 1-50 μM) for 1-24 hours. 3MST activity is measured in cell lysates using the same enzymatic assay as for recombinant enzyme. H2S production is measured using fluorescent probes (e.g., WSP-1 or AzMC) or by using the methylene blue method. The compound's cell permeability is confirmed by assessing inhibition of intracellular 3MST activity. The selectivity of I3MT-3 for 3MST versus other H2S-producing enzymes is confirmed in cellular assays. |
| Animal Protocol |
In vivo studies with I3MT-3 would typically involve administration to mice (intraperitoneal or oral) followed by measurement of 3MST activity and H2S levels in tissues. However, detailed published in vivo protocols for I3MT-3 are limited as the compound is primarily a research tool for in vitro studies. The compound could be used to investigate the role of 3MST in various disease models, including cancer, cardiovascular disease, and neurological disorders.
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| ADME/Pharmacokinetics |
Detailed pharmacokinetic data for I3MT-3 are not extensively published. The compound has molecular weight 310.37 and molecular formula C15H10N2O5? (exact structure may vary). As a small molecule with good cell membrane permeability, it is expected to have reasonable bioavailability. The compound is soluble in DMSO and should be stored at -20°C for long-term stability. Stability in solution has not been extensively reported.
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| Toxicity/Toxicokinetics |
Toxicological data for I3MT-3 are limited as it is a research compound. As a selective enzyme inhibitor, potential toxicities would be related to the biological functions of 3MST and H2S signaling. The compound should be handled with appropriate laboratory safety precautions. In cell culture, I3MT-3 is typically used at concentrations up to 50 μM, which are generally well-tolerated in short-term experiments.
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| References |
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| Additional Infomation |
I3MT-3 is a research-use only compound for studying the biological roles of 3-mercaptopyruvate sulfurtransferase (3MST). It is a potent, selective, and cell-membrane permeable 3MST inhibitor with an IC50 of 2.7 μM. The compound is inactive against other H2S/sulfane sulfur-producing enzymes. It is used as a pharmacological tool to investigate the role of 3MST in H2S signaling and its involvement in various physiological and pathological processes.
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| Molecular Formula |
C17H14N2O2S
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|---|---|
| Molecular Weight |
310.370262622833
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| Exact Mass |
310.077
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| CAS # |
459420-09-8
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| PubChem CID |
135412420
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| Appearance |
Off-white to light brown solid powder
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| LogP |
3.3
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
22
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| Complexity |
527
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| Defined Atom Stereocenter Count |
0
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| SMILES |
S(C1=NC(C)=CC(N1)=O)CC(C1=CC=CC2C=CC=CC1=2)=O
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| InChi Key |
KKPLVAUVHOSUPR-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C17H14N2O2S/c1-11-9-16(21)19-17(18-11)22-10-15(20)14-8-4-6-12-5-2-3-7-13(12)14/h2-9H,10H2,1H3,(H,18,19,21)
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| Chemical Name |
4-methyl-2-(2-naphthalen-1-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
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| Synonyms |
HMPSNE EMT inhibitor-1EMT inhibitor 1
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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 : ~125 mg/mL (~402.75 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: 2.08 mg/mL (6.70 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. Solubility in Formulation 2: ≥ 2.08 mg/mL (6.70 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.2220 mL | 16.1098 mL | 32.2196 mL | |
| 5 mM | 0.6444 mL | 3.2220 mL | 6.4439 mL | |
| 10 mM | 0.3222 mL | 1.6110 mL | 3.2220 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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