L-691831 , CAS No.136668-70-7

CAS: 136668-70-7 Cat. No.: L1440826 Summenformel: C₃₆H₃₈N₂O₄ Molekulargewicht: 562.70

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

L-691831 is a ligand for 5-lipoxygenase activating protein binding assays that has utility as a tool for studying 5-lipoxygenase activating protein ( FLAP ) related activities. L-691831 can be used to measure the affinity of FLAP on the leukocyte membrane for leukotriene synthesis inhibitors, with binding being correlated with inhibition of leukotriene synthesis.

Specifications

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Namen und Kennungen

Molekulargewicht

562.70

Application Protocols

• Item-specific (Product Data)
  • No tested applications or recommended dilutions are provided for this product.
• General protocols for small-molecule stocks in research
  • Weigh required amount quickly at ambient temperature to limit condensation; immediately reseal and return the container to -20°C.
  • Prepare concentrated DMSO stocks (e.g., 10–50 mM based on molecular weight once known). Vortex and sonicate if needed; avoid excessive heating.
  • Sterile-filter solutions destined for cell culture (0.22 µm PTFE/nylon compatible with organic content).
  • Track freeze–thaw cycles; aliquot stocks to single-use volumes. Record final DMSO concentration in assays and include vehicle controls.
  • For plate-based work, use acoustic dispensing or low-dead-volume pipetting to improve dosing accuracy and reduce DMSO carryover.

Biological Roles

• Item-specific (Product Data)
  • No biological target, mechanism, or pathway annotations are provided for L-691831 in this listing.
• General context for small-molecule library members
  • Such compounds are typically explored as tool molecules in discovery campaigns to modulate biological pathways, enabling hypothesis testing in enzymology, receptor pharmacology, signaling cascades, and phenotypic screens.
  • Once structure is confirmed, in silico property calculations (cLogP, tPSA, pKa) and substructure alerts (e.g., PAINS, REOS) help predict permeability, efflux liability, or promiscuity.
  • Orthogonal profiling across biochemical and cellular assays can reveal on- vs off-target effects; counterscreens against common liabilities (frequent hitters, redox cyclers, metal chelators) are advised.
• Important note
  • Any biological effects observed with this product should be interpreted strictly in a research context. No medical, diagnostic, or therapeutic use is intended or implied. Confirm structure, purity, and identity prior to drawing mechanistic conclusions.

Buffer Applications

• Applicability to this product
  • L-691831 is supplied as a small-molecule/library compound with no disclosed acid/base properties in this listing. Specific buffer system recommendations therefore cannot be made without structure and pKa information.
• General guidance (for users preparing assay buffers)
  • For biochemical assays, prepare concentrated DMSO stocks and dilute into a compatible buffer (e.g., HEPES, Tris, or PBS) while maintaining ≤0.5–1.0% DMSO.
  • If the compound is acidic or basic (once known), choose buffers with pKa within ±1 unit of the target pH to maintain stability and solubility.
  • Include low levels of nonionic surfactant (e.g., 0.01–0.05% Tween-20 or Pluronic F-68) to mitigate aggregation if turbidity is observed.
  • Filter-sterilize assay buffers (0.22 µm) and pre-equilibrate temperature to improve reproducibility.

Green Alternatives

• Item-specific (Product Data)
  • No solvent or process-use context is provided for this item.
• General guidance for greener handling of screening compounds
  • Stock solutions: Prefer DMSO over chlorinated solvents for routine handling and dilutions into aqueous buffers.
  • Minimize hazardous waste: Consolidate compatible organic wastes; use microscale assay formats (384/1536-well) to reduce solvent use.
  • Consider greener co-solvents for assay prep when feasible: ethanol, isopropanol, PEG-400, or glycerol as adjuncts to DMSO, balancing biological compatibility.
• Comparative considerations (general)
  • Chlorinated solvents (DCM, chloroform): high EHS burden—avoid for routine dissolution; reserve for analytical sample prep if required.
  • Ethers (THF, diethyl ether): potential peroxide formers—avoid long-term storage and large-scale use without testing.
  • 2-MeTHF/CPME vs THF: greener options for synthesis workflows; relevance depends on whether this molecule is used in any preparative steps in your lab.
• Program-level practices
  • Centralized DMSO hydration monitoring and periodic water content checks (Karl Fischer) to prolong plate life.
  • Implement light/temperature-controlled storage to extend shelf life and reduce re-synthesis/re-purchase footprint.

Pharmaceutical Uses

• Item-specific (Product Data)
  • No pharmacopeial status, excipient function, or formulation role is provided for this product.
• Applicability
  • This product is sold for research use only. It is not intended for human or veterinary use, clinical applications, or as an active pharmaceutical ingredient (API) or excipient.
• General notes for R&D formulation (if conducting preclinical lab studies only)
  • For in vitro and exploratory in vivo laboratory models (where permitted), co-solvent systems (e.g., DMSO/PEG-400/saline or DMSO/EtOH/Cremophor/saline) are sometimes employed after solubility and stability verification. Ensure all work remains within institutional and legal boundaries for nonclinical research.
  • Record salt form, polymorph, and residual solvent content; these factors markedly influence dissolution and apparent exposure in research contexts.

Physical Properties

• Item-specific (Product Data)
  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Key physicochemical parameters (not provided for this catalog entry)
  • Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
  • Boiling point (BP): Not specified for this item; refer to CoA/Spec Sheet.
  • Density: Not specified for this item; refer to CoA/Spec Sheet.
  • Solubility: Not specified for this item; refer to CoA/Spec Sheet.
  • logP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.
  • Refractive index/optical rotation: Not specified for this item; refer to CoA/Spec Sheet.
• Literature/general guidance (methodology only; not item-specific values)
  • For uncharacterized screening molecules, determine solubility in analytical-grade DMSO first (e.g., 10–50 mg/mL small-scale trial), then back-dilute into aqueous buffers with co-solvent as needed.
  • If crystalline, a differential scanning calorimetry (DSC) run can inform polymorphism and approximate melting transitions; thermogravimetric analysis (TGA) can reveal residual solvent or hydration state.
  • Calculate cLogP/pKa using cheminformatics tools (ACD/Labs, ChemAxon) once the structure is confirmed from the CoA.

Quality and Grades

• Item-specific (Product Data)
  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Guidance on grades for discovery compounds (general)
  • Research-grade screening compounds are typically supplied at ≥95% purity by HPLC unless otherwise stated. Always verify actual purity, chromatographic method, and residual solvent content on the product CoA for your lot.
  • UV/Vis and LC-MS traces, plus 1H NMR, are commonly provided as identity confirmation. Where available, examine chromatographic purity across multiple wavelengths to detect co-eluting impurities.
  • If chiral, confirm enantiomeric excess (ee) or diastereomeric ratio (dr). “L-” in an internal code name does not guarantee stereochemical assignment—consult CoA.
• Practical implications
  • For biochemical screening and cell-based assays, impurities at the 1–5% level can confound SAR. Consider re-purification if needed for sensitive applications (e.g., target deconvolution, proteomics pull-downs).
  • For in vitro ADME, document salt form, residual counterions, and water content; these affect solubility and apparent potency.
  • Batch-to-batch comparability: archive spectra for reference and perform incoming QC (LC-MS retention time match, HRMS, purity snapshot).

Reaction and Applications

• Item-specific (Product Data)
  • Manufacturer applications: Not specified in the catalog entry beyond classification as a small-molecule/library compound.
• Typical applications for library compounds (general)
  • High-throughput screening (HTS) and fragment/enriched set screening against enzymes, GPCRs, ion channels, transporters, or protein–protein interactions.
  • Orthogonal confirmatory assays: biochemical enzymology, thermal shift (DSF), microscale thermophoresis (MST), SPR/BLI binding, and cell-based reporter assays.
  • Chemical biology: probe optimization, target deconvolution workflows (e.g., CETSA, DARTS) once structure and reactivity are known.
• Practical tips
  • Confirm identity and purity via LC-MS and 1H NMR upon receipt, especially for critical campaigns.
  • Assess solubility/aggregation: use UV-Vis turbidity scan or dynamic light scattering to flag PAINS-like aggregation; include 0.01–0.05% nonionic surfactant if appropriate.
  • Implement redox/photostability checks: short light-exposure test and peroxide screen (if functional groups suggest susceptibility) once the structure is known from CoA.
  • Maintain detailed plate-mapping and track freeze–thaw cycles to prevent potency drift.
• Note
  • Without a disclosed structure, no specific synthetic or named-reaction applications can be recommended for this item; treat it primarily as a screening compound.

Reaction Conditions

• Item-specific (Product Data)
  • No reaction conditions or preparative methods are provided for this product.
• Applicability
  • In the absence of structural information, no reliable reaction conditions can be recommended. Users aiming to modify the compound should first obtain the structure and then apply literature precedents appropriate to its functional groups.
• General best practices
  • Start with micro-scale scouting reactions and rapid analytics (LC-MS) to screen conditions while conserving material.
  • If the molecule contains sensitive motifs (once known), consider inert atmosphere, anhydrous solvents, and low-light handling to preserve integrity.

Safety and Handling

• Item-specific (Product Data)
  • Storage conditions: Store at -20°C.
  • Shipping: Ice chest + ice pads.
  • GHS classification, signal word, pictograms, H-statements: Not specified for this item; refer to SDS.
• General laboratory precautions (not a substitute for SDS)
  • Handle in a chemical fume hood; avoid inhalation, ingestion, and skin/eye contact.
  • Wear appropriate PPE: lab coat, safety glasses, and suitable chemically resistant gloves (e.g., nitrile). For weighed solids, consider a dust mask/respirator if dust generation is possible and permitted by institutional policy.
  • Avoid contact with strong oxidizers or reductants unless compatibility is known. Keep away from ignition sources until flammability is assessed via SDS.
  • Use clean, dry tools to minimize cross-contamination; record lot numbers for traceability.
• First-aid overview (consult SDS for authoritative guidance)
  • Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; seek medical evaluation as needed.
  • Inhalation: Move to fresh air; monitor breathing; seek medical attention if symptoms persist.
  • Ingestion: Rinse mouth; do not induce vomiting unless directed by medical personnel.
• Waste and spill management
  • Collect spills with inert absorbent; dispose according to local regulations. Segregate halogenated vs non-halogenated organic waste per your facility’s SOPs.

Solvent Selection

• Item-specific (Product Data)
  • No solubility or solvent preference is provided for this item.
• General strategy for small-molecule library members (literature/general)
  • Primary stock solvent: DMSO (anhydrous, ≥99.9%) is the default for discovery compounds. Trial concentrations: 10, 25, and 50 mg/mL. Warm gently (30–40°C) and vortex/sonicate to aid dissolution; avoid prolonged heating.
  • Secondary solvents if DMSO is insufficient: DMF, NMP, ethanol, isopropanol, acetonitrile, methanol. For highly lipophilic compounds, test ethyl acetate, dichloromethane, or toluene for analytical prep; avoid chlorinated solvents in biological assays.
  • Aqueous use: Prepare DMSO stocks, then dilute into buffer maintaining ≤0.5–1.0% final DMSO to limit biological interference. Add nonionic surfactant (e.g., 0.01–0.05% Tween-20) if aggregation is observed.
• Decision criteria
  • Base/acid functionality: If basic, dissolution improves with slight acidification (buffer pH < predicted pKa); if acidic, use slightly basic buffers. Confirm structure and pKa first.
  • Salt forms: Convert to appropriate salt (e.g., HCl for bases, Na+ for acids) to enhance aqueous solubility when compatible with the assay.
• Small comparison (general)
  • DMSO: strongest solvating power, broadly compatible; may affect some enzymes at >1%.
  • Ethanol/MeOH: rapid mixing with aqueous media; watch cytotoxicity.
  • ACN: good for LC; limited tolerance in cells.

Storage and Reconstitution

• Item-specific (Product Data)
  • Storage: Store at -20°C.
  • Shipping: Ice chest + ice pads.
• General storage guidance (research use only)
  • Keep container tightly closed in a dry, inert atmosphere (desiccant recommended). Protect from light until photostability is known.
  • Upon first opening, allow vial to equilibrate to room temperature in a desiccator before unsealing to prevent moisture condensation.
  • For long-term stability, minimize freeze–thaw by preparing single-use aliquots.
• Reconstitution guidance (general; confirm solubility once structure is known)
  • Preferred stock solvent: anhydrous DMSO. Typical screening stocks: 10–50 mM (or 10–50 mg/mL if MW is unknown at the time of preparation—update to molarity once MW is confirmed via CoA).
  • If aqueous solutions are required, dilute DMSO stock into buffer gradually with vigorous mixing to avoid precipitation. Maintain final DMSO ≤0.5–1.0% for most biochemical/cell assays unless otherwise justified.
  • Filter sterilize (0.22 µm) for cell-based applications. Store solutions at 2–8°C short-term (hours to days) or -20°C for longer-term, checking for precipitation or degradation prior to reuse.
• Stability notes
  • Without specific stability data, avoid extended exposure to elevated temperatures and light. Periodically confirm integrity by LC-MS/HPLC before critical experiments.

Structure and Identity

• Item-specific (Product Data)
  • Product name: L-691831 (SKU: L1440826)
  • CAS: 136668-70-7
  • 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.
  • InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• Structural features (general guidance)
  • No structure is provided in the product data. Users should consult the CoA/SDS or authoritative databases (CAS RN lookup) to retrieve the exact 2D/3D structure, functional groups, and stereochemistry if any.
  • If chirality is present (the “L-” prefix in the name sometimes indicates a specific stereochemical series in discovery code names), confirm the absolute configuration on the CoA before use in structure–activity studies.
• Describing the 2D structure in words (placeholder)
  • Not possible without structural information; please refer to the CoA/SDS or a peer-reviewed reference associated with CAS 136668-70-7.

Synthetic Utility

• Applicability to this product
  • Without a disclosed structure or functional-group information, L-691831 should not be assumed to have general synthetic-reagent utility. It is best treated as a screening compound rather than a building block.
• General guidance (if derivatization is desired in research)
  • Upon obtaining the structure from the CoA, identify functional handles (e.g., aryl halides, amines, carboxylic acids) for late-stage diversification.
  • Typical transformations for SAR include amide coupling, reductive amination, Suzuki–Miyaura or Buchwald–Hartwig couplings, and heterocycle N-alkylation—contingent on the actual functionalities present.
  • Maintain analytical comparability (LC-MS, 1H/13C NMR) with the parent material to track modifications and avoid misassignment.

Target Specificity

• Item-specific (Product Data)
  • No target, epitope, or binding specificity information is provided for L-691831 in this listing.
• Applicability
  • This section is generally relevant for biological ligands and antibodies. For small-molecule screening compounds without disclosed targets, specificity must be determined experimentally (e.g., panel screens, counterscreens, thermal profiling).