CAY10444 - Moligand™, 10 mM in DMSO , CAS No.298186-80-8

CAS: 298186-80-8 Cat. No.: C1495194 Fórmula: C₁₅H₂₉NO₂S Peso molecular: 287.46 PubChem CID: 2727678

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

CAY10444 (BML-241) is a sphingosine-1-phosphate 3 (S1P3) antagonist. CAY10444 inhibits by 37% S1P-induced increases in Ca 2+ in HeLa cells expressing S1P3 receptors.

Specifications

Especificações e pureza

Moligand™, 10 mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

ANTAGONIST

Nomes e identificadores

• SMILES isoméricas: CCCCCCCCCCCC1N[C@@H](CS1)C(=O)O
• PubChem CID: 2727678
• Peso molecular: 287.46

Application Protocols

No vendor-validated application protocols are provided for this item.

General protocols (for small-molecule ligands in screening):

• Preparing 10 mM DMSO master stock:
  • Allow vial to equilibrate briefly to room temperature in a desiccator.
  • Weigh the desired amount quickly to minimize ambient moisture exposure.
  • Add anhydrous DMSO to volume for 10 mM; vortex and, if needed, sonicate briefly.
  • Filter through 0.2 μm PTFE if particulates persist. Aliquot and store at −80 °C.
• Plate mapping for dose–response (typical):
  • Perform 1:3 or 1:2 serial dilutions across 8–12 points starting near the solubility/assay limit.
  • Keep final DMSO consistent across wells (e.g., 0.3% v/v).
  • Include vehicle-only controls and reference control (if literature provides one for this CAS/CID).
• Orthogonal confirmation:
  • Combine a biochemical assay (e.g., enzyme inhibition) with a biophysical method (e.g., DSF/SPR) when feasible to confirm mechanism.

These are general procedures; adjust volumes and conditions to your assay platform. Always consult the SDS/CoA for any item-specific constraints.

Biological Roles

Item-specific biological target(s) or roles are not provided in the Product Data for CAY10444.

General guidance for contextualizing biological role (using external references):

• Use the CAS number (298186-80-8) or PubChem CID (2727678) to retrieve authoritative annotations (e.g., target class, pathway associations, Gene Ontology mappings of reported targets) from databases such as PubChem, ChEMBL, or primary literature.
• If the compound is reported as a receptor ligand or enzyme modulator, review assay formats (radioligand binding, functional readouts, counterscreens) and species differences. Confirm whether reported activity pertains to human, rodent, or other orthologs.
• Verify assay conditions (buffer composition, temperature, cofactors) because apparent potency can be condition-dependent.

Experimental best practices:

• Establish concentration–response curves over at least 8–12 half-log dilutions with triplicate technical replicates.
• Implement orthogonal assays (e.g., binding vs function) to confirm mechanism.
• Use selectivity panels to identify off-target interactions prior to in vivo or complex system studies (note: product is for research use only; no clinical/diagnostic applications).

Caveat: Without item-specific disclosures here, do not attribute a biological mechanism to CAY10444 in methods or publications solely based on the catalog name; instead, cite the CAS/CID-linked primary literature and confirm activity with your lot.

Buffer Applications

Not typically applicable. CAY10444 is a bioactive small molecule, not a buffering agent.

General practical notes for using small molecules in buffered systems:

• Vehicle preparation: prepare concentrated DMSO stock, then serially dilute into assay buffer (e.g., HEPES, PBS, Tris) to the desired final concentration, keeping the final DMSO ≤0.1–1% (v/v) as your assay tolerates.
• Precipitation checks: inspect for turbidity upon dilution into aqueous media; if precipitation occurs, increase surfactant (e.g., 0.01–0.05% Tween-20 for some biochemical assays), warm gently, or reduce compound concentration.
• Adsorption control: for very hydrophobic ligands, pre-condition plasticware or use low-bind plates/tubes to reduce nonspecific adsorption.

Buffer recipes, pKa, and pH ranges are not relevant to this compound since it is not a designed buffer component.

Green Alternatives

Because this item is a defined research ligand rather than a process solvent or commodity reagent, “green alternative” considerations typically focus on handling and solvent use rather than replacing the compound itself.

Greener handling strategies (general):

• Minimize DMSO concentrations in working solutions (≤0.1–0.5% v/v where feasible) to reduce environmental load and assay interference.
• Prefer ethanol or aqueous vehicles for late-stage dilutions when compatible with the assay.
• Use microscale experimentation and plate-based formats to limit chemical consumption and waste generation.
• Choose LC–MS mobile phases that are ACN/water with volatile buffers (e.g., formic acid, ammonium formate) instead of non-volatile salts where possible.

Comparison of common carriers (general):

• DMSO: high solvating power; less volatile; persistent in waste—collect separately for proper disposal.
• Ethanol: renewable origin possible; higher volatility; may impact biological systems at ≥1%.
• 2-Propanol: greener than halogenated solvents; can aid solubilization in some analytics but is rarely used as a biological vehicle.

Procurement and lifecycle:

• Order the smallest quantity needed for your screening campaign to reduce long-term cold storage burden and potential waste at end-of-life.
• Consolidate shipments on dry ice with other −80 °C items to reduce transport impacts when practical.

Pharmaceutical Uses

No pharmacopeial status or excipient/formulation role is provided for this item.

Appropriate research-only context:

• CAY10444 is supplied for research use only and is not approved for human or veterinary use. Do not use in diagnostic or therapeutic applications.

General formulation notes for research compounds (non-clinical):

• For in vitro testing, prepare DMSO stocks (e.g., 10 mM) and dilute into assay buffer or media, maintaining vehicle controls.
• For exploratory in vivo research (where institutionally permitted and compliant with regulations), formulation screening often includes solubilizers such as PEG-400, Captisol, cremophor-free surfactants, or co-solvent systems (e.g., 10% DMSO/40% PEG-400/50% saline). These are general practices and must be optimized per compound; no item-specific formulation is provided here.
• Stability testing under intended storage and use conditions (freeze–thaw cycles, light exposure) should be performed before advanced studies.

Not specified for this item; refer to CoA/Spec Sheet for any salt form, hydrate state, or stability considerations that would influence formulation behavior in research settings.

Physical Properties

Item-specific (from Product Data):

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

Common physical property fields (not provided here — do not treat as specifications):

• Melting point (literature): Not specified for this item; consult literature for CAS 298186-80-8 or the CoA.
• Boiling point (literature): Not applicable/rarely reported for bioactive solids; check literature if needed.
• Density (literature): Not specified; consult CoA/SDS.
• Refractive index: Not applicable to solids; not specified.
• LogP/logD, pKa (literature/computed): Not specified here; consult cheminformatics databases for CID 2727678 for method development.
• Aqueous solubility (literature): Frequently limited for drug-like ligands; actual value not specified. Prepare DMSO stocks as appropriate (see Storage & Reconstitution) and verify experimentally.

General guidance for handling unknown properties (for planning only):

• Prepare a small 10 mM screening stock in anhydrous DMSO and assess solubility visually; if hazy, sonicate gently or lower concentration (e.g., 1–5 mM). Filter through 0.2 μm PTFE if particulate persists.
• Determine extinction coefficient empirically if spectrophotometric quantification is planned; do not assume UV cutoff.
• Establish chromatographic retention and purity by reverse-phase UPLC (C18), using a water (0.1% formic acid)/acetonitrile gradient. Record tR as an internal ID check.
• Moisture sensitivity, hygroscopicity, and polymorphism are unknown from the listing; minimize ambient exposure until confirmed by CoA.

Quality and Grades

Item-specific quality designation:

• Grade: Moligand™ (as listed for this catalog entry)

What Moligand™ typically implies (general description):

• Intended for ligand screening, target engagement studies, and chemical biology applications where identity and purity are critical for reproducibility.
• Lots generally include documentation of structure confirmation and purity determination (e.g., HPLC/UPLC area %), though exact methods/thresholds vary by compound and supplier.
• Low non-volatile residue, minimal inorganic contaminants, and analytical characterization compatible with high-throughput screening (HTS) workflows are typical goals of this grade.

Not specified for this item; refer to CoA/Spec Sheet:

• Exact purity (%), analytical method (HPLC/GC), residual solvents, water content (e.g., KF), and limit tests for metals/peroxides/UV cutoff.
• Stabilizers or salt form (if any). If the compound is supplied as a salt, the counterion and stoichiometry should be confirmed on the CoA.

Practical guidance for receiving/qualifying a Moligand-grade lot:

• Verify identity by LC–MS and 1H NMR against a trusted structure reference (use CAS 298186-80-8 / CID 2727678 to retrieve structures if not disclosed in the package insert).
• Run a short UPLC method to document retention time, purity, and peak homogeneity in your system (e.g., acidic water/acetonitrile gradient, C18 column).
• For screening campaigns, standardize stock concentrations across lots and record exact purity-adjusted molarities when purity is <100% area.

Reaction and Applications

This product is offered as a research ligand (Moligand™) for chemical biology and screening; it is not primarily intended as a synthetic reagent.

Research applications (general for small-molecule ligands):

• Target engagement studies: thermal shift (DSF), CETSA, and ligand-observed NMR (e.g., WaterLOGSY) to quantify binding in purified systems.
• Biophysical characterization: ITC or SPR to assess affinity and thermodynamics if the target protein is available.
• Cellular assays: pathway reporter assays or phenotypic readouts, ensuring vehicle control and concentration–response curves. Confirm intracellular exposure and potential off-target effects experimentally.
• Reference control: can serve as a positive/negative control in assay development if the target class is known from literature for CAS 298186-80-8. Retrieve details using the CAS or PubChem CID.

Analytical applications:

• Method development standards for LC–MS bioanalysis (if the structure and ionization behavior are known from CoA/literature). Optimize MRM transitions empirically.

Not specified for this item:

• Specific biological target(s), mode of action, or benchmark potencies (IC50/EC50). Users should consult peer-reviewed literature and database records linked to CAS 298186-80-8 / CID 2727678 prior to designing experiments.

Good practices:

• Confirm identity/purity before first use; document lot-specific solubility and stability in intended assay matrices; include orthogonal assays to validate biological effects.

Reaction Conditions

Not applicable in the conventional sense: this product is a small-molecule research ligand and is not intended for use as a reagent/catalyst in synthetic transformations.

General handling conditions relevant to assay preparation (non-synthetic):

• Stock preparation: dissolve the solid (if supplied as a solid) in anhydrous DMSO to 10 mM (typical for HTS). If insoluble, warm gently (≤37 °C) and sonicate; avoid prolonged heating.
• Aqueous dilution: add stock slowly to buffered solutions under vigorous mixing to minimize precipitation. Keep the final organic vehicle within assay-tolerated limits (commonly ≤0.5% v/v DMSO).
• Light and air sensitivity: unknown from listing; handle under ambient light initially but protect from strong light if discoloration or degradation is suspected. Purge headspace with inert gas for long-term aliquots as a precaution.
• Stability checks: run quick UPLC at time zero and after 24–72 h at assay temperature to ensure stability in the chosen matrix.

If you seek reaction-condition guidance for derivatization or probe synthesis, first obtain the full structure from CoA/Literature and then consult reaction conditions appropriate to those functional groups.

Safety and Handling

Item-specific hazard information: Not specified for this item; refer to the product SDS for authoritative GHS classification, pictograms, H-statements, and recommended response measures.

General laboratory safety (for small-molecule research ligands):

• Personal protective equipment: lab coat, safety glasses, and appropriate chemical-resistant gloves (typically nitrile). Avoid inhalation of dust/aerosols and skin contact.
• Engineering controls: handle powders in a fume hood or ventilated enclosure to limit dust exposure. Use dedicated tools for microgram-to-milligram weighing.
• Incompatibilities: unknown from listing. As a prudent practice, avoid strong oxidizers, strong acids/bases, and conditions leading to uncontrolled reactions until compatibility is known from SDS/CoA.
• First aid (general): in case of skin contact, wash with soap and water; eye exposure, rinse with water for several minutes and seek medical advice; inhalation, move to fresh air; ingestion, seek medical attention. Always follow SDS-specific instructions.
• Waste disposal: collect organic solutions/solids as hazardous chemical waste. Do not discharge to drain. Comply with institutional and local regulations.
• Special risks: no data provided for sensitization, mutagenicity, or environmental hazards. Treat as potentially harmful; minimize exposure and environmental release.

Note: This product is for research use only (not for diagnostic, therapeutic, or human/animal consumption). Always review the lot-specific SDS and CoA prior to first use.

Solvent Selection

Item-specific solvent data are not provided. For many small-molecule ligands, DMSO is the default solvent for primary stocks.

General solvent guidance for bioactive small molecules:

• Primary stock solvent: anhydrous DMSO is commonly used at 1–20 mM for screening; 10 mM is standard for HTS plate maps.
• Co-solvents for working solutions: aqueous assay buffers with ≤1% DMSO (v/v) are typical; verify tolerance of your biological system to DMSO. Ethanol can be an alternative organic carrier at ≤0.5–1% (v/v) in cell-free assays.
• Solubility strategy: if solubility in DMSO is poor, consider DMF or a DMSO/DMF mixture; for aqueous delivery, pre-dilute DMSO stock into warm buffer with vigorous mixing to avoid precipitation.
• Polarity/miscibility class: unknown for this specific compound. Empirically determine by testing solubility in DMSO, DMF, methanol, ethanol, and acetonitrile, then evaluate stability in phosphate or HEPES buffers.

Small comparison (general considerations):

• DMSO: highest solvating power; may affect redox/assays at high %.
• DMF: strong solvent; higher toxicity; use sparingly and avoid in biological systems.
• Ethanol: miscible with water; lower solvating power for highly lipophilic ligands; can perturb membranes/enzymes.
• Acetonitrile: good for analytical prep; limited biocompatibility; volatile.

Always confirm solvent compatibility and final vehicle percentage for your assay format.

Storage and Reconstitution

Item-specific (from Product Data):

• Storage conditions: Store at −80 °C.
• Shipping: Dry ice packs + Cold packs.

Not specified for this item; refer to CoA/Spec Sheet:

• Exact appearance (solid/oil), salt form, hydrate/solvate form, stability limits, and light sensitivity.

General guidance for small-molecule research ligands:

• Upon receipt: keep vial at −80 °C until use. If shipped on dry ice/cold packs, inspect for any thawing; if thawed, evaluate integrity by LC–MS/UPLC before long-term storage.
• Aliquoting: for solids, divide into single-use microtubes in a desiccated environment. For solutions, prepare small aliquots (10–50 μL) in anhydrous DMSO to avoid repeated freeze–thaw cycles.
• Reconstitution (typical practice): dissolve in anhydrous DMSO to a convenient master concentration (e.g., 10 mM), vortex/sonicate as needed, and verify complete dissolution visually. Record the exact concentration based on molecular weight from the CoA.
• Freeze–thaw: minimize cycles. Thaw on ice or at room temperature briefly, use immediately, and return unused aliquots to −80 °C promptly.
• Light/air: if the compound is reported to be light- or air-sensitive (not specified here), protect from light and consider inert gas backfill after each use.

Always prioritize the lot-specific CoA/SDS for definitive storage and handling instructions.

Structure and Identity

Overview: CAY10444 is listed as a small-molecule ligand (Moligand grade) intended for research screening and chemical biology applications.

Item-specific (from Product Data):

• SKU: C1495194
• Product name: CAY10444
• CAS: 298186-80-8
• PubChem CID: 2727678
• Grade: Moligand™
• Storage: −80 °C (see Storage & Reconstitution)
• Shipped: Dry ice packs + Cold packs

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

General structural notes (literature/context):

• The trade designation “CAY10444” is commonly used in chemical biology catalogs for a defined small molecule. Without the supplier’s structural disclosure on this page, users should retrieve structural details from authoritative databases using the CAS (298186-80-8) or PubChem CID (2727678).
• Functional group, ring system, and stereochemical features should be confirmed directly from the CoA/SDS or primary literature associated with the CAS/CID prior to method development and analytical qualification.

Practical identity confirmation (general guidance):

• Recommended techniques include proton/carbon NMR, high-resolution MS, and HPLC/UPLC purity profiling against a reference standard (when available). Assign exact structure and any stereochemical configuration from vendor CoA or verified databases before use in SAR or screening campaigns.

Synthetic Utility

Not primarily applicable. CAY10444 is positioned as a ready-to-use research ligand rather than a synthetic intermediate or general reagent.

General considerations if used in synthesis or derivatization (contextual, non-specific):

• If structural information (from CoA or databases) indicates available functional handles (e.g., anilines, phenols, carboxylates), analog generation or biotin/fluorophore tagging may be pursued for probe development. Reaction conditions must be tailored to the actual functional groups present; none are specified here.
• For SAR or photoaffinity probe elaboration, confirm that modifications do not abrogate activity; benchmark against the parent compound using identical assay conditions.
• Analytical support: use LC–MS and NMR to confirm derivatization and monitor purity; develop stability-indicating methods to track degradation during synthetic manipulations.

Caution: Without disclosed structure in this listing, do not assume particular reactivity or protective-group needs. Retrieve the exact structure using CAS 298186-80-8 / CID 2727678 before attempting any chemical transformations.

Target Specificity

Not applicable — this section is designed for biological macromolecules (e.g., antibodies) with defined antigen specificity. CAY10444 is a small-molecule ligand.

Item-specific target information (e.g., receptor/enzyme, selectivity profile, IC50/EC50) is not provided in the Product Data. Users should consult peer-reviewed literature and database records referenced by CAS 298186-80-8 or PubChem CID 2727678 to determine any reported target selectivity, then validate under their own assay conditions.