LEI-401 - 10mM in DMSO , CAS No.2393840-15-6

CAS: 2393840-15-6 Cat. No.: L654928 Formula: C₂₄H₃₁N₅O₂ Molecular Weight: 421.54 PubChem CID: 145998143

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

LEI-401 is a first-in-class, selective, and CNS-active NAPE-PLD (N-acylphosphatidylethanolamine phospholipase D) inhibitor, with an IC 50 of 27 nM. LEI-401 modulates emotional behavior in mice.

In Vitro

LEI-401 reduced a broad range of NAEs including anandamide in neuronal cells in a NAPE-PLD-dependent manner. LEI-401 (0.04-20 μM; 30 minutes) dose-dependently reduces the labeling of NAPE-PLD with an IC 50 of 0.86 μM in hNAPE-PLD-transfected HEK293T cells. LEI-401 reduces NAE levels in Neuro-2a cells, but not in NAPE-PLD KO cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

LEI-401 (30 mg/kg; i.p.) diminishes fear extinction in mice . LEI-401 also activates HPA axis signaling . LEI-401 (10 mg/kg; p.o.) treatment shows the t 1/2 , C max , t max , AUC last , and F values of 2.5 hours, 1370 ng/mL, 2 hours, 6760 h*ng/mL, and 25%, respectively . LEI-401 (30 mg/kg; i.p.) treatment show the C max , t max , AUC last , and F values of 10300 ng/mL, 1 hour, 38600 h*ng/mL, and 48%, respectively . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Male 7–12-week-old C57BL/6J mice Dosage: 30 mg/kg Administration: I.p. Result: Produced a significant increase in freezing as compared to vehicle. Animal Model: C57BL/6J mice Dosage: 10 mg/kg Administration: P.o. (Pharmacokinetic Analysis) Result: The t 1/2 , C max , t max , AUC last , and F values were 2.5 hours, 1370 ng/mL, 2 hours, 6760 h*ng/mL, and 25%, respectively.

Specifications

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

LEI-401 is a first-in-class, selective, and CNS-active NAPE-PLD (N-acylphosphatidylethanolamine phospholipase D) inhibitor, with an IC 50 of 27 nM. LEI-401 modulates emotional behavior in mice.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

Isomeric SMILES

C1C[C@H](CN(C1)C2=NC(=CC(=N2)N3CC[C@@H](C3)O)C(=O)NCC4CC4)C5=CC=CC=C5

PubChem CID

145998143

Molecular Weight

421.54

Associated Targets(Human)

NAPEPLD Tchem N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (0 Activities)

Discover Target: NAPEPLD

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Application Protocols

Item-specific facts (from Product Data)

• No validated, product-specific protocols or recommended dilutions are provided in this listing.

General protocol templates (literature/general)

• Preparing DMSO stock: Weigh compound quickly at room temperature, cap immediately to limit moisture uptake. Dissolve to 10–50 mM in anhydrous DMSO. Vortex until clear. Aliquot into low-bind tubes (e.g., 10–50 μL) and store at −80°C.
• Cell-based dose–response: Seed cells in 96-well plates. After attachment, treat with serial dilutions ensuring constant DMSO (e.g., 0.1%). Incubate 4–72 h per assay biology. Read out via viability, reporter, or pathway-specific biomarkers. Include vehicle and, if available, a known pathway control.
• Biochemical assay: Prepare enzyme and substrate in assay buffer. Add compound dilutions (maintain ≤1% DMSO). Incubate under optimized conditions for the target (temperature, time, cofactors). Measure activity; fit curves to obtain IC50. Verify lack of assay interference with counterscreens.
• Thermal shift (DSF): Mix purified protein with SYPRO dye and serial dilutions of compound. Perform melt scan; a positive ΔTm suggests binding. Confirm with orthogonal methods (e.g., SPR/MST). Note: Optimize parameters for your specific biological system; these are general templates.

Biological Roles

Item-specific facts (from Product Data)

• No target, pathway, or biological role information is provided for this listing.

General context (literature/general)

• Small-molecule probes like LEI-401 are typically used to modulate or interrogate specific proteins or signaling pathways in chemical biology and preclinical research. Their perceived “biological role” is experimental: to serve as a tool compound for perturbing a biological system under controlled conditions.
• In cellular studies, variables influencing observed effects include compound permeability, efflux susceptibility, metabolic stability, and intracellular binding partners. Profiling ADME properties in vitro (microsomal stability, plasma protein binding, permeability) can inform assay design and interpretation.
• Off-target liabilities and assay interference (e.g., redox cycling, aggregation, fluorescence/absorbance overlap) can confound results. Employ orthogonal assays and counterscreens (e.g., PAINS/aggregator filters followed by confirmatory biophysics) to ensure on-target conclusions.
• If the intended molecular target is known from your program, integrate appropriate biomarker readouts (e.g., phosphorylation state, transcriptional signatures) and time-course studies to link exposure to effect. Note: This product is for research use only and is not intended for diagnostic or therapeutic applications.

Buffer Applications

Applicability

• LEI-401 is not a buffering agent. It does not define a pH range or buffering capacity for solution preparation.

Practical guidance (literature/general)

• When preparing aqueous working solutions for biological assays, select a buffer system compatible with your target biology (e.g., PBS, HEPES, TRIS) and your readout technology. Maintain consistent ionic strength and pH across treatment groups.
• Dissolve the compound first in DMSO (or another suitable organic solvent) to make a concentrated stock, then dilute into the buffer with vigorous mixing to the desired final concentration while keeping the final DMSO fraction constant across samples.
• If precipitation occurs on dilution, consider: raising temperature slightly (room temperature), slowing the dilution rate, increasing the DMSO percentage within assay tolerance, or using solubilizing excipients (e.g., 0.01–0.1% nonionic surfactant) as permitted by the assay.

Green Alternatives

Applicability

• LEI-401 is a discrete research probe, not a commodity solvent or reagent used in bulk synthesis. “Green alternatives” mainly pertain to solvent choices and resource-efficient handling during solution preparation and screening.

Greener handling strategies (literature/general)

• Solvent minimization: Prepare concentrated DMSO stocks (e.g., 10–50 mM) to reduce total solvent volume in assays. Use multichannel or acoustic dispensing to minimize waste.
• Prefer greener cosolvents: Where compatible, ethanol or water-based buffers are greener than DMF/NMP. Keep DMF/NMP for cases where DMSO and ethanol fail.
• Avoid halogenated waste: Dissolution and rinsing can typically be performed with DMSO, ethanol, or isopropanol, minimizing chlorinated solvent use.
• Energy efficiency: Store working aliquots at −20 to −30°C where stability allows (this listing specifies −80°C; adhere to that unless stability data support warmer storage). Thaw only what is needed.

Comparison of common dissolution options (literature/general)

• DMSO: High solubilizing power; widely assay-compatible; not volatile; easy to store. Tradeoff: worker exposure management and hygroscopicity.
• Ethanol: Greener and volatile; less solubilizing than DMSO; watch for biological effects at >0.5–1% v/v.
• DMF/NMP: Strong solvents; higher EHS concerns; reserve for difficult cases only.

Pharmaceutical Uses

Item-specific facts (from Product Data)

• No pharmacopeial status, excipient role, or formulation designation is provided for this item.

Research/manufacturing context (literature/general)

• As a research-only small molecule, LEI-401 can serve as a reference standard, positive/negative control, or tool compound in discovery programs. It may be incorporated into preclinical assay cascades (biochemical, cellular, and ex vivo studies) to benchmark target modulation if relevant to your program.
• For formulation feasibility studies (non-clinical), common approaches include DMSO-based stocks for in vitro and simple vehicles for in vivo method development (e.g., PEG-400/saline, Captisol, or lipid-based systems). Any in vivo or clinical use is outside the scope of this listing and requires appropriate approvals and grade.
• Stability-indicating analytical methods (RP-HPLC/UPLC with UV or MS detection) should be qualified to monitor degradation during storage and handling. Note: No medical or clinical claims are made. This product is for laboratory research use only and not for human or veterinary use.

Physical Properties

Item-specific facts (from Product Data)

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.

Physical constants and properties

• Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point (BP): Not applicable for a non-volatile research probe or not specified; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable (typically reported for liquids) or not specified; refer to CoA/Spec Sheet.
• LogP/cLogP: Not specified for this item; refer to CoA/Spec Sheet.
• pKa(s): Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

General handling implications (literature/general)

• Many drug-like small molecules are supplied as solids with good solubility in polar aprotic organics (e.g., DMSO) and limited aqueous solubility. When aqueous work is needed, cosolvent strategies (DMSO stock plus aqueous buffer, or inclusion of surfactants like 0.1–1% Tween 80) are typical. Always confirm compound-specific solubility experimentally before scaling.
• Hygroscopicity and polymorphism can affect apparent MP and dissolution; if discrepancies arise vs. literature, dry under high vacuum (room temperature) and retest.

Quality & Grades

Item-specific facts (from Product Data)

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

Guidance on grade interpretation (literature/general)

• Research probe quality typically emphasizes high chemical purity (often ≥95% by HPLC/UPLC) and identity confirmation by NMR/HRMS. Low-level residual solvents and controlled inorganic residue are preferred for reproducibility in biological assays.
• Where relevant, chiral purity (enantiomeric excess) and polymorph control can be critical to bioactivity. If this compound is chiral or polymorphic (consult CoA), verify consistency lot-to-lot.
• UV/fluorescence background: For assay readouts, low intrinsic absorbance/fluorescence in the detection window is beneficial. If optical interference is a risk, obtain a spectrum to assess potential assay artifacts.
• Documentation: Request the full analytical package (HPLC trace, NMR, MS, water content, residual solvents) with the lot-specific CoA. Without a specified grade on this listing, rely on CoA/SDS for definitive specifications.
• Stabilizers: Not specified for this item; refer to CoA/Spec Sheet. If a stabilizer or counterion is present, account for it when preparing stock solutions and reporting concentrations.

Reaction & Applications

Item-specific facts (from Product Data)

• Manufacturer application details are not provided for this listing.

General applications (literature/general)

• Chemical biology: LEI-401 is supplied as a research-use small molecule. Typical applications for such probes include target engagement assays (e.g., CETSA, DARTS), phenotypic screening, and pathway modulation studies in cells or lysates.
• Biophysical binding: Use in thermal shift assays (DSF), SPR, or MST to quantify affinity where the target protein is known and purified. In absence of a disclosed target, unbiased chemoproteomic approaches (photoaffinity or clickable analogs, if available) can be considered.
• Cell-based studies: Evaluate dose–response in appropriate cell models; optimize seeding density, exposure time, and maximum tolerated DMSO percentage. Include orthogonal readouts to deconvolute on-target vs. off-target effects and counterscreens to exclude assay interference.
• Analytical support: Track intracellular exposure by LC–MS/MS where possible. Stability profiling in assay media and microsomes can contextualize observed biology.
• Controls: Use an inactive analog or vehicle as negative control. If a known reference inhibitor/agonist exists for the intended pathway, include as positive control. Note: No specific reaction chemistry (synthetic transformations) is associated with this listing; the compound is primarily for bioassay use rather than as a preparative reagent.

Reaction Conditions

Applicability

• Not a synthetic reagent; no item-specific reaction conditions are provided in this listing.

General guidance for assay solution preparation (literature/general)

• Stock solutions: Prepare 10–50 mM in anhydrous DMSO. Vortex and, if needed, sonicate briefly to ensure complete dissolution. Filter (0.2 μm PTFE) if particulates persist.
• Working concentrations: For cell-based assays, typical final DMSO is ≤0.1–0.5% v/v; for biochemical assays, ≤1–2% v/v is common, pending target tolerance. Determine concentration ranges via preliminary cytotoxicity or enzyme interference checks.
• Temperature/light: Prepare and handle at room temperature unless the compound is temperature- or light-sensitive (not specified; verify via CoA). Protect from light if chromophoric.
• Stability: Assess short-term (24–72 h) stability in assay matrix. If degradation is observed, prepare fresh solutions immediately before use or store aliquots at −80°C and avoid repeated freeze–thaw cycles.
• Adsorption: Hydrophobic compounds can adsorb to plastic. Use low-binding tubes/plates or precondition with buffer containing 0.01–0.1% nonionic surfactant if compatible with the assay.

Safety & Handling

Item-specific facts (from Product Data)

• GHS classification: Not specified for this item; refer to SDS.
• Signal word and H-statements: Not specified for this item; refer to SDS.
• Pictograms: Not specified for this item; refer to SDS.
• Storage: Store at −80°C. Shipped on dry ice packs + cold packs.
• Research use: For research use only.

General safety guidance (literature/general)

• Handle in a chemical fume hood using appropriate PPE: lab coat, safety glasses, and suitable gloves (e.g., nitrile). Avoid inhalation of dust/aerosols and contact with skin/eyes.
• Unknown hazard profile: In the absence of specific toxicological data, treat as harmful if swallowed, inhaled, or in contact with skin. Prevent environmental release; dispose according to institutional and local regulations.
• Incompatibilities: Strong oxidizers and strong acids/bases may degrade many organic small molecules; segregate accordingly. Avoid prolonged exposure to light, heat, and moisture to minimize degradation.
• First aid (overview; defer to SDS): If on skin/eyes, rinse with water for at least 15 minutes; remove contaminated clothing. If inhaled, move to fresh air. If ingested, rinse mouth; do not induce vomiting; seek medical attention. Provide SDS to healthcare personnel.
• Spill response: Absorb small spills with inert material (e.g., vermiculite), collect for disposal. Decontaminate surfaces with appropriate solvent while controlling exposure.

Solvent Selection

Item-specific facts (from Product Data)

• No compound-specific solubility data provided.

General solvent guidance for small-molecule probes (literature/general)

• Primary stock solvent: Anhydrous DMSO is commonly used at 10–50 mM for small-molecule probes due to broad solubilizing power and compatibility with biological assays at low final DMSO fractions (≤0.1–0.5%).
• Alternative solvents: DMF, NMP, ethanol, or methanol can be suitable. For water-intolerant compounds, use co-solvent blends (e.g., DMSO:buffer 1:9) or include solubilizing excipients (e.g., 2–10% PEG-400) as assay-appropriate.
• Aqueous buffers: If direct aqueous solubility is limited, dissolve fully in DMSO first, then perform a slow, controlled dilution into buffer with vigorous mixing to prevent precipitation. Maintain the same DMSO concentration across assay wells.
• Polarity and dielectric context: DMSO (ε ≈ 47, literature) and DMF (ε ≈ 37) are high-dielectric, aprotic solvents favoring dissolution of polar/heteroatom-rich scaffolds. Ethanol (ε ≈ 25) offers better volatility but lower solubilizing power.
• Filtration: After dissolution, 0.2 μm PTFE filtration can remove particulates; avoid adsorptive membranes (e.g., nylon) if the compound is hydrophobic or cationic.
• Light/air sensitivity: Prepare solutions under low light and inert atmosphere if the compound is reported air/light-sensitive (not specified here—verify via CoA). Store aliquots to minimize freeze–thaw.

Storage & Reconstitution

Item-specific facts (from Product Data)

• Storage conditions: Store at −80°C.
• Shipping condition: Dry ice packs + Cold packs.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/general)

• Reconstitution: Dissolve the solid in anhydrous DMSO to prepare concentrated stocks (e.g., 10–50 mM). If moisture sensitivity is suspected, handle quickly under dry air or nitrogen and recap immediately. Record exact concentration from mass and volume.
• Aliquoting: Dispense into single-use aliquots (10–50 μL) in low-bind tubes to avoid repeated freeze–thaw. Label with compound ID, lot, concentration, solvent, and date.
• Storage of solutions: Store DMSO stocks at −80°C per item-specific guidance. Minimize freeze–thaw; thaw on ice or at room temperature just before use, mix, and promptly return unused aliquots to −80°C.
• Stability checks: Periodically verify integrity by HPLC/UPLC and, if relevant, LC–MS. Monitor for precipitation, color change, or new peaks.
• Light protection: If the compound is light-sensitive (not specified here), wrap vials in foil or use amber containers.
• Safety: Open vials carefully at low temperature to avoid condensation ingress. Consult the CoA/SDS for additional stability and handling details specific to the supplied lot.

Structure & Identity

Item-specific facts (from Product Data)

• Product name: LEI-401 (SKU: L654928)
• CAS: 2393840-15-6
• PubChem CID: 145998143
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.

General notes for identification (literature/general)

• LEI-401 is described in the literature as a discrete, drug-like small molecule (exact structure not provided here). Identity is typically confirmed by 1H/13C NMR, HRMS, and HPLC/UPLC purity. For bioactive probes, additional orthogonal confirmation (LC–MS retention time vs. reference, accurate mass, and, where relevant, chiral purity) is common.
• Structural feature expectations for small-molecule probes generally include heteroatoms (for H-bonding) and aromatic/heteroaromatic rings; however, no structure is provided in this listing—consult the CoA/Spec Sheet for definitive functional groups and stereochemistry.

2D structure description

• Not available for this item. Provide a vendor CoA or a peer-reviewed structure to describe ring systems, functional groups, and any stereocenters. Without these, only generic identity checks (NMR/MS/HPLC) can be recommended.

Synthetic Utility

Applicability

• LEI-401 is provided as a finished small-molecule probe rather than a synthetic building block. Its routine use is in assays, not as a reagent or intermediate.

General synthetic context (literature/general)

• If analog synthesis is anticipated, map the scaffold into modular regions (core, linkers, solubilizing substituents) and plan convergent routes enabling SAR exploration. Typical steps for drug-like heteroaromatics may include cross-couplings (Suzuki–Miyaura, Buchwald–Hartwig), amide couplings, and heterocycle formations.
• Protecting-group strategy, late-stage diversification (e.g., C–H functionalization), and orthogonal handles facilitate rapid analog generation.
• Analytical characterization: Confirm structure and purity by 1H/13C NMR, HRMS, and HPLC. If chirality is present, assess enantiomeric/diastereomeric purity by chiral HPLC or NMR with chiral shift reagents. Note: Because the exact structure is not provided here, no reaction-specific reactivity or functional-group guidance can be offered for this item. Consult the CoA or primary literature for definitive synthetic details if route replication is required.

Target Specificity

Item-specific facts (from Product Data)

• No target, enzyme/pathway, affinity, or selectivity profile is provided for this item. Target specificity cannot be inferred from the current listing.

General recommendations (literature/general)

• If LEI-401 is intended as a chemical probe for a defined target in your program, confirm target engagement with orthogonal methods (e.g., CETSA/ITDRF, NanoBRET, biochemical IC50/Ki) and characterize selectivity against relevant homologs or counter-targets.
• Employ chemoproteomic profiling or broad panel screening if the mechanism of action is unknown or requires confirmation.
• Document batch-to-batch consistency in activity; minor impurity profiles can influence apparent potency in sensitive assays.