| Size | Price | Stock | Qty |
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| 1mg |
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| Other Sizes |
| Targets |
ML-211 targets two related serine hydrolases: acyl-protein thioesterase 1 (APT1/LYPLA1) and LYPLA2. It is a potent dual inhibitor, with IC50 values of 17 nM for LYPLA1 and 30 nM for LYPLA2. This compound also inhibits the serine hydrolase ABHD11 with an IC50 of 10 nM, but it demonstrates over 50-fold selectivity for the LYPLA family compared to a panel of 20 other serine hydrolases.
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| ln Vitro |
In vitro, ML-211 is a potent, carbamate-based dual inhibitor of LYPLA1 and LYPLA2, with IC50 values of 17 nM and 30 nM, respectively. It also shows off-target inhibition of ABHD11 with an IC50 of 10 nM. However, the compound displays 50-fold selectivity for the LYPLA family over a panel of 20 other serine hydrolases, confirming its utility as a selective chemical probe for APT/LYPLA family function. Cellular activity is expected at low nanomolar concentrations.
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| ln Vivo |
In vivo activity data for ML-211 is not detailed in the provided sources. As a dual inhibitor of depalmitoylating enzymes (LYPLA1/2), it has the potential to affect various signaling pathways, including Ras and other G-protein signaling. Researchers would typically administer it via intraperitoneal or oral routes to animal models to study its effects on cancer progression or synaptic plasticity. In vivo studies are required to establish its systemic efficacy.
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| Enzyme Assay |
The in vitro inhibitory activity of ML-211 is determined using cell-free activity-based protein profiling (ABPP). Human recombinant LYPLA1 or LYPLA2 is pre-incubated with varying concentrations of ML-211 (e.g., 0.1-1000 nM). An activity-based probe (e.g., fluorophosphonate-rhodamine, FP-Rh) is then added to label the remaining active enzyme. The samples are separated by SDS-PAGE, and the fluorescently labeled enzyme bands are quantified. The concentration of inhibitor required to block 50% of the fluorescent signal (IC50) is calculated.
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| Cell Assay |
For cellular assays, relevant cell lines (e.g., HeLa or cancer cells) are treated with ML-211 at concentrations around its IC50 (e.g., 0-500 nM) for 2-4 hours. The inhibition of LYPLA1/2 activity in cell lysates can be assessed using the same ABPP method described for cell-free assays. Alternatively, researchers can measure the effect of ML-211 on the palmitoylation state of known APT1/2 substrates, such as HRas or GAP43, using an acyl-biotin exchange (ABE) assay to confirm on-target activity in a live cell environment.
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| Animal Protocol |
Dosing protocols for ML-211 should be established for each specific animal model. For a generic in vivo efficacy study, ML-211 would be formulated in a suitable vehicle (e.g., 10% DMSO, 40% PEG300, 5% Tween-80, 45% saline) and administered via intraperitoneal injection at a range of doses (e.g., 5-50 mg/kg) based on pilot studies. Blood and tissue samples would be collected at various time points to measure compound levels and assess target engagement via ABPP. Efficacy readouts would depend on the disease model (e.g., tumor volume in a xenograft model).
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| ADME/Pharmacokinetics |
Detailed pharmacokinetic data for ML-211 is not publicly available. The compound has a molecular weight of 418.53 g/mol. Based on its carbamate structure, it is likely metabolized, and its half-life will be a key parameter for in vivo studies. Researchers must conduct pilot PK studies to determine the half-life, Cmax, oral bioavailability, and plasma protein binding in their specific animal model before designing efficacy experiments.
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| Toxicity/Toxicokinetics |
Published toxicology data for ML-211 is limited. In cell-based assays at concentrations up to its cellular IC50 (likely under 1 uM), no overt toxicity is typically reported. The selectivity of the compound over other serine hydrolases suggests a reduced risk of off-target toxicity. For any animal study, an acute toxicity study to determine the maximum tolerated dose (MTD) is highly recommended.
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| References | |
| Additional Infomation |
ML-211 is a research-grade compound and is not approved for clinical use. It is a high-quality chemical probe for investigating the physiological and pathological roles of the LYPLA1 and LYPLA2 enzymes. By inhibiting depalmitoylation, it is a key tool for studying the dynamics of protein S-palmitoylation, a critical post-translational modification. The compound should be stored at -20degC as a powder, protected from light and moisture. For research use only.
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| Molecular Formula |
C25H30N4O2
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|---|---|
| Molecular Weight |
418.53
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| Exact Mass |
418.236
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| CAS # |
2205032-89-7
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| PubChem CID |
56593118
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| Appearance |
White to off-white solid powder
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
583.9±42.0 °C at 760 mmHg
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| Flash Point |
306.9±27.9 °C
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| Vapour Pressure |
0.0±1.7 mmHg at 25°C
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| Index of Refraction |
1.616
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| LogP |
3.87
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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 |
31
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| Complexity |
581
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC(C)(C)C1CCN(CC1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
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| InChi Key |
LPTMHNPBMQCQPG-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C25H30N4O2/c1-24(2,3)19-14-16-28(17-15-19)23(30)29-26-18-22(27-29)25(31,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,31H,14-17H2,1-3H3
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| Chemical Name |
(4-tert-butylpiperidin-1-yl)-[4-[hydroxy(diphenyl)methyl]triazol-2-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 Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 | 2.3893 mL | 11.9466 mL | 23.8931 mL | |
| 5 mM | 0.4779 mL | 2.3893 mL | 4.7786 mL | |
| 10 mM | 0.2389 mL | 1.1947 mL | 2.3893 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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