L 668411 , CAS No.112965-15-8

CAS: 112965-15-8 Cat. No.: L1440781 Summenformel: C₁₉H₃₀O₅ Molekulargewicht: 338.44

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

L 668411 is a β-lactone inhibitor with activity against 3-hydroxy-3-methylglutaryl-CoA synthase and cholesterol biosynthesis. L 668411 inhibits rat liver cytosolic 3-hydroxy-3-methylglutaryl-CoA synthase and [14C] acetate incorporation into sterols in cultured Hep G2 cells, and the inhibition appears to be irreversible in cells but reversible in cultured cells and animals.

Specifications

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Namen und Kennungen

Molekulargewicht

338.44

Application Protocols

No item‑specific, validated application protocols are provided. The following are general best practices for handling small‑molecule library compounds in discovery assays.

• Preparing stock solutions:
  • Warm to room temperature in a desiccator. Prepare a 10–50 mM stock in anhydrous DMSO. Vortex and, if needed, sonicate briefly. Record exact concentration (by weight or UV if ε is known).
  • If sterile solutions are required, pass through a 0.22 µm PTFE filter into low‑bind tubes.
• Working dilutions:
  • Prepare serial dilutions in DMSO (e.g., 1:3 or 1:2 series), then transfer small volumes into assay buffer to achieve final solvent ≤0.1–1% v/v.
  • Include vehicle controls and, where possible, a known positive control compound.
• Plate handling:
  • Use polypropylene low‑bind plates/tubes. Seal plates to limit evaporation; avoid >1 freeze–thaw.
  • For light‑sensitive candidates, use amber tubes/plates and minimize exposure.
• Precipitation checks:
  • Inspect for turbidity after dilution; if observed, increase dilution, add gentle surfactant, or alter order of addition (compound last).
• Data integrity:
  • Document lot number, concentration, solvent, and date. Attach LC–MS/HPLC traces to assay records.

These are general recommendations and not specifications for this item.

Biological Roles

Item‑specific biological function or target information for L 668411 is not provided. No claims are made regarding physiological roles or therapeutic properties. The following points are general considerations for small molecules used in research discovery.

• Putative targets: Unknown for this item. If you obtain or infer a target, validate using orthogonal assays (biochemical, biophysical, and cellular) and confirm specificity through counterscreens.
• ADME characteristics (general): Solubility, permeability (e.g., PAMPA/Caco‑2), metabolic stability (microsomes/S9), and plasma protein binding profoundly affect apparent activity; consider profiling early to contextualize assay outcomes.
• Aggregation and assay interference: Colloidal aggregation and redox cycling are common sources of false positives. Include detergents where appropriate and test activity versus increasing nonionic surfactant.
• Cytotoxicity baseline: When working in cells, run parallel cytotoxicity (e.g., CellTiter‑Glo/Resazurin) to ensure observed effects are not due to general toxicity.
• Photoreactivity: Unknown for this item. If aromatic or conjugated, consider protecting from light during storage and assays.
• Off‑target liabilities: hERG, CYP inhibition, and phospholipidosis are standard panels for tool compounds; evaluate as needed for your research context.

Research‑use only: This product is supplied strictly for laboratory research. It is not intended for diagnostic, therapeutic, or human/animal consumption applications.

Buffer Applications

This product is a small‑molecule library compound and is not itself a buffering agent. Therefore, buffer formulation guidance is generally not applicable.

Practical notes for using small molecules in buffered assays (general):

• Vehicle control: Match DMSO (or other solvent) concentration in all wells/tubes, typically ≤0.1–1% v/v depending on assay tolerance.
• Pre‑dilution: Prepare concentrated DMSO stocks (e.g., 10–50 mM) and pre‑dilute into assay buffer immediately before use to limit precipitation.
• Surfactants: Where aggregation is suspected, incorporate 0.01–0.05% nonionic surfactant (e.g., Tween 20/80) if compatible with the assay.
• pH effects: If compound ionization is expected but unknown, run a small pH‑solubility test (e.g., pH 5.5, 7.4, 9.0) to avoid precipitation upon dilution into buffers.

Green Alternatives

In the absence of item‑specific solvent or process requirements, greener practice focuses on solvent selection for stock preparation, dilution, and analytics.

Greener solvent choices for common tasks (literature/general):

• Stock solutions: DMSO is widely used and has favorable EHS characteristics versus DMF/NMP. Where feasible, prefer DMSO over DMF/NMP.
• Dilution into assay buffer: Maximize aqueous content; keep organic co‑solvent at the minimum needed for solubility (often ≤0.1–0.5% v/v).
• Chromatography: Favor ethanol or isopropanol modifiers over acetonitrile where method performance allows; consider water‑rich gradients and core–shell columns to cut solvent use.
• Extractions/workups: Ethyl acetate or MTBE are generally greener than dichloromethane; heptane can replace hexane in many normal‑phase tasks.

Illustrative comparison (general, literature):

• DMF vs DMSO: DMSO avoids formylating impurities and DMF degradation concerns; both are high‑boiling—plan for efficient removal.
• ACN vs EtOH as LC modifiers: ACN offers lower backpressure and UV cutoffs; EtOH is safer and greener but increases viscosity—use elevated temperatures or shorter columns to compensate.

Operational tips:

• Right‑size batch and plate volumes to minimize waste.
• Consolidate washes and use solvent‑saving LC methods (UHPLC, shorter runs).
• Capture and segregate halogenated vs non‑halogenated waste to facilitate recycling.

Note: These are general recommendations; adapt to your assay and regulatory constraints.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation use is provided for L 668411. This product is supplied for research use only and is not intended for human or veterinary use.

General notes (for researchers working on preformulation of tool compounds):

• Compendial status: Not specified for this item; refer to CoA/Spec Sheet. Assume non‑compendial unless otherwise documented.
• Early developability screens (general): Evaluate solubility across pH, chemical stability (forced degradation: acid/base/oxidation/light), and solid‑state form (XRPD/DSC/TGA) to inform any prototype formulations for research models.
• Vehicle systems for in vivo research (general, non‑clinical): Common vehicles include 10–20% captisol, PEG400/saline blends, or 0.5% methylcellulose with minimal DMSO. Confirm local IACUC and EHS approvals and compound stability in vehicle before use.
• Adsorption and container effects: Hydrophobic small molecules may adsorb to plastics; use low‑bind tubes or glass where practical.

No medical or clinical claims are made for this product.

Physical Properties

Item-specific physical constants are not provided in the current product data. Please consult the product CoA/Spec Sheet for definitive specifications.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point / boiling point: Not specified for this item; refer to CoA/Spec Sheet.
• Density, refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• pKa, logP/logD, UV–Vis λmax: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility in water/organic solvents: Not specified for this item; refer to CoA/Spec Sheet.

Practical characterization on receipt (general laboratory guidance):

• Record LC–MS (ESI± if unknown ionization) to verify MW and purity; a single major peak with expected m/z and minimal minors is typical for library-grade solids.
• Acquire 1H NMR (400–600 MHz) in DMSO‑d6 or CDCl3 depending on solubility; 13C NMR as needed for confirmation.
• Perform a quick solubility screen at ~10 mg/mL in DMSO, DMF, MeOH, ACN, EtOH, and PBS (post‑DMSO spike) to inform assay preparation.
• If UV-active, run a UV–Vis scan (200–400 nm) to estimate ε and guide analytical detection.

Notes on polymorphism/hygroscopicity (general):

• Many heteroaromatic small molecules are mildly hygroscopic and can oil out near their melting points; keep closed and desiccated until use.
• If a melting range is broad or depressed, consider additional drying (vacuum, ambient temperature) prior to analytical work.

Quality and Grades

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

How to interpret typical entries for library compounds (general guidance):

• Library/screening grade commonly targets HPLC purity ≥95% (area, UV at multiple wavelengths). When provided, review chromatographic conditions (column, gradient, detection λ) to interpret purity claims.
• Identity confirmation often includes LC–MS with matching [M+H]+/[M−H]−, and may include 1H NMR and/or HRMS. Where chiral centers exist, enantiomeric ratio may or may not be controlled—check the CoA.
• Residual solvent and water content (e.g., KF) are sometimes reported. If absent and your application is water‑sensitive, perform in‑house KF and dry under vacuum as needed.
• Form supplied: Some libraries are provided as dry films or solids in vials/plates; others are pre‑dissolved in DMSO at a defined concentration. Confirm the format on your packing list and CoA.
• Stabilizers/inhibitors: Not specified for this item; refer to CoA/Spec Sheet. If none are listed, assume neat compound without stabilizer.

Recommendations for QC on receipt:

• Re‑run LC–MS and a short HPLC method on your system to baseline purity at your detection wavelengths.
• If planning in vivo-like ADME assays, consider additional tests: logD7.4, plasma stability, and PAMPA/Caco‑2 permeability (as applicable).

Reaction and Applications

This product is categorized as a small‑molecule/compound library member rather than a routine synthetic reagent. As such, it is typically employed in screening and discovery workflows (biochemical, biophysical, or cellular assays) rather than as a stoichiometric or catalytic reagent in organic synthesis.

Practical applications in discovery settings (general guidance):

• Primary/secondary screening: Prepare DMSO stocks (e.g., 10 mM), perform serial dilutions, and test across concentration ranges to generate dose–response data.
• Orthogonal confirmation: Use complementary assay formats (enzymatic, biophysical such as DSF/thermal shift, SPR, MST) to validate activity and rule out assay interference.
• Counterscreens: Incorporate PAINS/REOS filters in silico and wet‑lab counterscreens (e.g., redox cycling, aggregation via detergent sensitivity) to exclude false positives.
• Mechanism probing: If a target is proposed later, implement kinetics (for enzymes) or binding thermodynamics (ITC) to characterize interaction mode.

If you intend to use the compound in synthesis:

• No functional‑group information is available; therefore, we do not recommend planning transformations without first determining structure and compatibility. Perform small‑scale tests and consult the SDS/CoA.

Documentation:

• Record plate maps, lot numbers, and preparation history (solvent, concentration, date, operator) in ELN/LIMS to ensure traceability and reproducibility.

Reaction Conditions

Not applicable in a specific sense: L 668411 is supplied as a small‑molecule library member, not as a reagent with defined reaction behavior. No item‑specific reaction conditions or transformations are provided.

General guidance if you must handle the compound under synthetic or analytical conditions:

• Solution preparation: Begin with DMSO or DMF stocks at 5–50 mM. For chromatographic purification, start with reversed‑phase (C18) using water/ACN or water/MeOH with 0.1% formic acid for MS compatibility.
• Stability scouting: Test small aliquots under acid (0.1–1 M HCl), base (0.1–1 M NaOH), oxidative (0.1–3% H2O2), and light exposure to map liabilities. Monitor by LC–MS.
• Temperature limits: Until thermal stability is known, avoid heating above 60 °C. If concentration is needed, use reduced pressure at mild bath temperatures.
• Drying: If hygroscopicity is suspected, dry under high vacuum at ambient temperature over P2O5 or molecular sieves; avoid elevated temperatures until a melting point is known.

All conditions above are general literature practices and not specifications for this item.

Safety and Handling

Safety classification for this specific item is not provided in the current data. Always consult the SDS for authoritative guidance.

• GHS classification, pictograms, signal word, H‑statements: Not specified for this item; refer to SDS.
• Likely exposure routes (general for small molecules): skin/eye contact, inhalation of dust/aerosol, ingestion.
• Personal protective equipment (PPE): lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Handle powders in a fume hood to avoid inhalation.
• Storage conditions (item-specific): Store at −20°C. Keep container tightly closed, desiccated, and protected from moisture. Minimize freeze–thaw cycles by aliquoting if solutions are prepared.
• Shipping (item-specific): Shipped in ice chest with ice pads to maintain cold chain.
• Incompatibilities (general): Until the structure is confirmed, avoid contact with strong oxidizers and reducing agents, strong acids/bases, and sources of ignition. Do not mix with reactive metals or strong nucleophiles/electrophiles without prior assessment.
• First-aid overview (general):
  • Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; seek medical advice.
  • Inhalation: Move to fresh air; monitor for respiratory irritation; seek medical attention if symptoms persist.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
• Waste disposal: Collect solids and solutions in appropriate organic waste compatible with your facility’s chemical hygiene plan; do not discharge to drain.
• Special notes: Unknown sensitization or cytotoxic profiles warrant conservative handling and engineering controls.

Solvent Selection

Because no structure or solubility data are provided for L 668411, choose solvents empirically, starting from broad‑solubility, assay‑friendly options.

General solvent strategy for small molecules:

• Stock solutions: DMSO is the default for screening stocks due to broad solvency and biological compatibility at low percentages.
• Co‑solvent blending: For difficult compounds, dissolve in DMSO (or DMF) first, then dilute into aqueous buffers with vigorous mixing while keeping the final DMSO ≤0.1–1% v/v in biological assays (as protocol allows).
• Volatile organics for synthetic workups/analytical: ACN and MeOH are preferred for LC compatibility; EtOAc, THF, MTBE for extractions (choose based on partitioning).

Useful solvent properties (literature values, for selection only):

• DMSO: polar aprotic; dielectric ~47; bp ~189 °C; miscible with water and organics.
• DMF: polar aprotic; dielectric ~37; bp ~153 °C; miscible with water; can decompose to dimethylamine on storage.
• Acetonitrile: polar aprotic; dielectric ~37; bp ~82 °C; water‑miscible; LC‑MS friendly.
• Methanol/Ethanol: polar protic; water‑miscible; good for many heterocycles; may affect bioassays at >1–2%.
• THF: moderately polar ether; bp ~66 °C; water miscibility limited; can form peroxides (monitor if used).

Selection tips:

• Start with 10 mM in DMSO. If insoluble, test DMF, then MeOH/EtOH. For aqueous delivery, prepare concentrated DMSO stock and dilute into buffer containing surfactant (e.g., 0.01–0.05% Tween 80) if permitted by the assay.

Storage and Reconstitution

Item-specific conditions:

• Storage: Store at −20°C (as provided in the product data). Keep tightly closed in the original container. Use desiccation to limit moisture uptake.
• Shipping: Shipped in an ice chest with ice pads to maintain the cold chain.
• Research use note: For research use only.

General best practices for small‑molecule library compounds:

• Solid form:
  • Equilibrate to room temperature in a desiccator before opening to avoid condensation.
  • If needed, dry under high vacuum at ambient temperature prior to weighing.
• Reconstitution:
  • Prepare concentrated stocks (e.g., 10–50 mM) in anhydrous DMSO. Vortex; sonicate briefly if required. If insoluble, try DMF, then MeOH/EtOH. Record final solvent and concentration.
  • For aqueous use, add the organic stock last into vigorously mixed buffer to minimize precipitation. Keep final organic solvent low (typically ≤0.1–1% v/v).
• Aliquoting and stability:
  • Aliquot stocks to single‑use volumes in low‑bind, preferably amber, vials or tubes. Avoid repeated freeze–thaw; store aliquots at −20°C (or below) in a desiccated, dark environment.
  • Monitor stability by periodic LC–MS/HPLC. Discard if notable degradation or precipitation occurs.
• Light/air sensitivity:
  • If the compound is later found to be light‑ or air‑sensitive, store under inert gas (N2/Ar) and protect from light.

For definitive stability, solubility, and reconstitution instructions, refer to the CoA/Spec Sheet provided with your lot.

Structure and Identity

Brief overview: L 668411 (SKU: L1440781) is listed in our small-molecule/compound library category. Item-specific structural identifiers are not provided in the current product data.

• CAS: 112965-15-8
• Chemical name: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• InChI / InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• Synonyms/aliases: Not specified for this item; refer to CoA/Spec Sheet.

Structural features (general guidance):

• Without a structure, functional groups, ring systems, and stereochemistry cannot be confirmed for this item. Consult the CoA/SDS or reach out for a structure disclosure if available under your program license.
• If structure is supplied with shipment (common for library compounds), consider recording a 1H/13C NMR and LC–MS to confirm identity and purity on receipt.

2D structure description (general):

• Not available for this catalog entry. If you obtain a structural drawing, document heteroatoms, aromatic vs. aliphatic regions, and any stereocenters to guide solubility and handling choices.

Traceability:

• For regulated or GLP-like workflows, link the CAS and lot number to internal ELN/LIMS records together with incoming QC (NMR, LC–MS chromatogram, purity report).

Synthetic Utility

With no disclosed structure for L 668411, specific reactivity patterns and transformations cannot be described. Consequently, we do not recommend planning synthetic derivatizations without first confirming functional groups and stability.

General guidance if using unknown or proprietary structures in synthesis:

• Perform a rapid functional‑group survey (IR, derivatization tests) alongside NMR to infer nucleophilic/electrophilic sites.
• Run micro‑scale compatibility screens with common conditions (acid/base, reductants/oxidants, coupling reagents) while monitoring by LC–MS.
• If the compound is intended as a SAR starting point, consider de novo resynthesis from a disclosed literature scaffold rather than modifying an unknown or single‑source material.
• Protect groups and stability: Evaluate sensitivity to hydrolysis (esters, amides, lactams), oxidation (phenols, sulfides), and photolysis (conjugated systems) before scale‑up.

Note: No item‑specific functional groups, named reactions, or retrosynthetic routes are available from the current product data.

Target Specificity

Target, epitope, or biological specificity for L 668411 is not provided in the current product data. No antibody/biologic attributes apply to this product.

• Antigen/target name: Not specified for this item; refer to CoA/Spec Sheet.
• Species reactivity/clone/isotype: Not applicable.

If a biological target is later associated with this compound in your project:

• Establish KD/IC50/EC50 values in at least two orthogonal assay formats.
• Map selectivity across a relevant counter‑panel (e.g., kinases, GPCRs, CYPs) to quantify off‑target activity.
• Document lot‑to‑lot consistency and reference standards for comparison.