Simufilam hydrochloride - Moligand™, 10 mM in DMSO , CAS No.2480226-07-9

CAS: 2480226-07-9 Cat. No.: S1496760 Summenformel: C₁₅H₂₂ClN₃O Molekulargewicht: 295.81

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Desiccated,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Simufilam (PTI-125) hydrochloride, a compound, can be uesd for screening of agent candidate.

Specifications

Spezifikationen & Reinheit

Moligand™, 10 mM in DMSO

Storage

Desiccated,Store at -80°C

Verschickt in

Dry ice packs + Cold packs

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

Note

Moligand™

Namen und Kennungen

• Molekulargewicht: 295.81

Application Protocols

No vendor-validated protocols or application-specific dilutions are provided for this item in the Product Data. The following is general best practice for small-molecule research ligands and should be adapted to your assay.

Typical stock preparation (general):

• Equilibrate the vial to room temperature in a desiccator before opening to avoid moisture condensation.
• Prepare a concentrated stock in anhydrous DMSO (e.g., 10–50 mM after confirming solubility). Record the exact mass, solvent, and final volume for traceability.
• Optionally sterile-filter (0.22 µm) if stocks will be used in cell culture assays and the solvent system permits.

Assay use (general):

• Dilute the DMSO stock into assay buffer or media to the desired final concentration, keeping final DMSO ≤0.5–1% v/v unless your system tolerates more. Include vehicle controls at the same solvent percentage.
• For concentration–response studies, use serial dilutions prepared freshly. Verify that the compound remains in solution and does not adsorb to plastics at low nM–µM levels (use low-bind consumables when necessary).
• Document lot number and preparation details in your ELN. Where data quality is critical, confirm concentration by UV or quantitative NMR if feasible.

Important: These are general guidelines; consult your SDS and CoA/Spec Sheet and optimize for your specific biological system and detection modality.

Biological Roles

Item-specific biological targets or roles are not provided in the Product Data for this catalog entry.

Literature/general context for research ligands (not item-specific claims):

• Hydrochloride salts of drug-like small molecules are commonly explored as tool compounds in mechanistic biology. Typical objectives include probing protein–ligand interactions, modulating signaling nodes, or perturbing protein–protein interactions in a controlled research setting.
• When using an investigational ligand in biological systems, characterize the following before drawing mechanistic conclusions:
  • Apparent potency and efficacy across orthogonal assay formats (biochemical vs cellular).
  • Selectivity across related targets or off-target panels to assess specificity windows.
  • Chemical liabilities that confound interpretation (aggregation, redox activity, assay fluorescence/absorbance interference, covalent reactivity, metal chelation).
  • ADME-like properties relevant to your in vitro system (permeability, efflux, protein binding), as these can strongly influence observed activity.
• For salt forms, verify that the chloride counterion and any residual acids/bases in the formulation do not perturb buffer strength, ionic strength, or cellular health at the working concentrations.

Important: Avoid extrapolating research assay findings to clinical or therapeutic contexts. This product is provided strictly for research use; no medical or diagnostic use is implied.

Buffer Applications

This product is a small-molecule research ligand and is not used as a buffering agent. Therefore, classic buffer system guidance (e.g., phosphate, HEPES, Tris formulations and pH ranges) does not directly apply.

Practical notes for assay buffers (general):

• Choose a buffer (e.g., HEPES, PBS, MOPS) suitable for your biological target and detection modality, then test compound compatibility at the working pH and ionic strength.
• Control the final co-solvent percentage when diluting DMSO stocks (commonly ≤0.5–1% v/v) and include vehicle controls.
• Consider adding low levels of nonionic detergents (e.g., 0.01–0.05% Tween-20) to mitigate nonspecific aggregation if compatible with your assay.
• Filter-sterilize and degas buffers when necessary for sensitive readouts (ITC, SPR, DSF), and match buffer composition across sample and reference channels.

For any buffer-component role, stability, or solubility specifics of this item, consult the CoA/Spec Sheet or perform a small-scale compatibility assay under your exact conditions.

Green Alternatives

While DMSO is the default solvent for small-molecule stocks, greener or lower-toxicity alternatives may be viable depending on solubility and assay tolerance. Validate experimentally.

Comparison (general, not item-specific):

• DMSO

  • Pros: Broad solvency; compatible with most screening tools; low UV cutoff for LC–MS.
  • Cons: Classified as a reproductive toxin in some jurisdictions; enhances dermal absorption; disposal burdens.

• Ethanol (EtOH)

  • Pros: Bio-based routes available; rapidly biodegradable; widely tolerated up to 0.5–1% v/v in many assays.
  • Cons: Lower solvency for hydrophobic scaffolds vs DMSO; volatility complicates high-throughput handling.

• PEG 400 or glycerol-water mixtures

  • Pros: Low volatility; reduced operator exposure; good solvency for many bases.
  • Cons: High viscosity; can interfere with some biophysical techniques and cellular assays.

• Cyclodextrin inclusion (e.g., HP-β-CD in buffer)

  • Pros: Can enhance aqueous apparent solubility; enables DMSO-free dosing.
  • Cons: Potential target/assay interference; requires optimization of host concentration.

Greener workflow tips:

• Minimize DMSO by preparing higher-concentration master stocks and diluting into buffer immediately before use.
• Use microscale solubility tests to avoid over-preparation of stock solutions.
• Select aqueous buffers at pH optimizing ionization of the HCl salt to reduce organic co-solvent needs.

Always balance solvent greenness with data quality and target/assay compatibility.

Pharmaceutical Uses

No pharmacopeial status or excipient role is provided in the Product Data. This product is supplied strictly for research use and not for human or veterinary applications.

Research/formulation-context uses (general, not item-specific claims):

• Reference material: May be used as a research reference standard for developing quantitative LC–MS methods in support of nonclinical studies (e.g., stability in biological matrices, in vitro metabolism screens). Verify purity and salt factor from the CoA before calibration.
• Preformulation screening: Salt forms are often evaluated for solubility, polymorphism, and stability in research settings. Characterize pH–solubility profiles and perform forced-degradation studies to inform handling.
• Vehicle exploration: For in vivo-like pilot studies in model systems (non-clinical), researchers commonly explore co-solvents, surfactants, and pH adjustments. Ensure all work complies with institutional policies and is not intended for clinical use.

Key cautions:

• Do not infer suitability for any therapeutic use from research-grade materials.
• For any regulatory or GMP context, a different qualification pathway, documentation set, and release testing would be required; this product is not offered for those purposes.

Physical Properties

Item-specific properties (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.
• Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point (BP): Not applicable for typical solid salts; if reported, see CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable for solids; if a solution spec is provided, see CoA/Spec Sheet.
• Solubility profile: Not specified for this item; refer to CoA/Spec Sheet.

General expectations for drug-like hydrochloride salts (literature/general):

• Physical state: Usually a crystalline solid; hygroscopicity can vary.
• Solubility: HCl salts of basic small molecules are often more water-soluble than their free bases; they also dissolve readily in polar aprotic solvents such as DMSO. Actual solubility is structure-dependent and must be verified experimentally.
• pKa/logP: Salt formation alters apparent distribution profiles (e.g., increases apparent hydrophilicity). Reported pKa/logP of the free base do not directly translate to the salt; consult primary literature for the parent base if needed.
• Stability: Many amine HCl salts are stable under dry, cold storage, but may undergo hydrolysis or polymorphic transitions upon prolonged exposure to moisture.

Notes for method development:

• For quantitative work (e.g., building standard curves), determine the exact counterion content and water of crystallization (if any) from the CoA to calculate molarity accurately.
• If you require kinetic solubility, measure in your exact assay buffer with defined co-solvent percentage; do not rely on surrogate systems.

Quality and Grades

Item-specific grade (Product Data):

• Grade/Purity: Moligand™

What Moligand™ typically signifies (general description):

• Curated small-molecule research ligands intended for discovery workflows, screening, and mechanistic studies.
• Emphasis on identity verification and suitability for assay work. Exact acceptance criteria (e.g., analytical purity, residual solvent limits, counterion content) should be confirmed on the item’s CoA/Spec Sheet.

Implications for use:

• Analytical compatibility: Materials intended for screening are commonly assessed by LC–MS and/or NMR to confirm identity. For UV-sensitive assays or chromatographic methods, consult the CoA for any absorbance-background guidance.
• Titer and assay accuracy: For quantitative biology or biophysics, verify the salt factor (HCl equivalency, hydration) to calculate molar concentrations precisely.
• Batch consistency: If your project requires lot-to-lot reproducibility (e.g., HTS, SPR/ITC), document the lot number and retain an analytical snapshot (in-house LC–MS) when feasible.

What is not specified for this item:

• Exact % purity, water content, residual solvent levels, and metal limits: Not specified for this item; refer to CoA/Spec Sheet.

Recommendations:

• If your application demands specific thresholds (e.g., <0.1% unknowns, low peroxide, defined polymorph), contact technical support to obtain detailed specifications or pre-shipment CoA for the lot you will receive.

Reaction and Applications

Scope of use: This product is offered as a research small-molecule ligand for discovery and screening. It is not positioned as a synthetic reagent.

Applicable laboratory applications (general for research ligands):

• Biochemical/biophysical assays: Evaluate binding or modulation in purified systems (e.g., enzyme assays, thermal shift, microscale thermophoresis, SPR/ITC). Determine concentration–response relationships and kinetic parameters where feasible.
• Cell-based readouts: Use as a chemical probe in pathway interrogation, reporter assays, or phenotypic screens. Control for vehicle effects and confirm intracellular exposure (permeability/efflux considerations) if relevant.
• Analytical characterization: Build calibration curves for LC–MS/MS quantitation in ADME/PK-like method development or stability studies (strictly research use).

Not typical/less applicable:

• Classical synthetic transformations (e.g., cross-couplings, condensations) are generally not relevant for this finished ligand hydrochloride; modification would require deconstruction chemistry and is not routine.

Practical considerations:

• Confirm identity and salt content of the supplied lot (CoA). Quantify working concentrations in molarity using the correct formula weight for the salt form.
• Assess compound integrity under assay conditions (temperature, light, buffer components). Perform short stability time-courses in both stock solvent (DMSO) and working dilutions.
• Include orthogonal readouts (e.g., counter-screens for aggregation, redox cycling, or fluorescence interference) to de-risk false positives.

Reaction Conditions

Not typically applicable. This product is not offered for use as a synthetic reagent where named organic reactions, catalysts, or standardized synthetic conditions would be discussed.

General handling guidance relevant to solution preparation (not a chemical reaction):

• Dissolution: Begin with anhydrous DMSO or a suitable polar solvent. Verify complete dissolution visually and, if critical, by analytical means (HPLC/LC–MS).
• Dilution: Introduce stock solutions into assay buffer with controlled mixing to the target final concentration and vehicle percentage. Avoid localized supersaturation by pre-diluting viscous stocks.
• Stability checks: Run short-term stability at the intended temperature and light exposure. Where feasible, perform LC–MS at T0 and post-incubation to confirm integrity.

If you plan chemical transformations or conjugations involving this compound, please note that item-specific reactivity data are not provided. Any such work should be preceded by obtaining structural documentation and piloting conditions on milligram scale with full analytical follow-up.

Safety and Handling

Authoritative safety information is provided in the Safety Data Sheet (SDS). Always review the SDS before use.

Item-specific hazard data (Product Data):

• Signal word: Not specified for this item; refer to SDS.
• H-statements: Not specified for this item; refer to SDS.
• GHS classification: Not specified for this item; refer to SDS.
• Pictograms: Not specified for this item; refer to SDS.

General laboratory precautions (good practice; not item-specific):

• PPE: Wear lab coat, safety glasses, and appropriate chemical-resistant gloves. Use a certified fume hood for weighing and solution preparation, especially with fine powders or DMSO stock preparation.
• Avoid inhalation of dusts and contact with skin/eyes. Prevent environmental release.
• Storage incompatibilities: Keep away from strong oxidizers and strong bases that could deprotonate the salt. Protect from moisture to avoid deliquescence or hydrolysis.
• Hygroscopicity: Many hydrochloride salts are moisture-sensitive; handle quickly and reseal containers promptly. Allow vials to warm to room temperature in a desiccator before opening to reduce condensation.

First-aid overview (follow institutional protocols and SDS):

• Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing. Seek medical advice.
• Inhalation: Move to fresh air; seek medical attention if symptoms occur.
• Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.

Waste: Dispose according to local regulations for organic laboratory chemicals. Segregate halide-containing salts if your facility requires specialized handling.

Solvent Selection

Item-specific solubility is not provided in the Product Data. The guidance below is general for basic small-molecule hydrochloride salts and should be validated experimentally for your system.

General solvent guidance (literature/general):

• Primary stock solutions: Anhydrous DMSO is the default for small-molecule screening stocks due to broad solvency and compatibility with microplate dispensing. Prepare concentrated stocks (e.g., 10–50 mM) only after confirming solubility.
• Aqueous media: HCl salts often show increased aqueous solubility compared to free bases, especially in mildly acidic buffers. Evaluate solubility in water, PBS, or assay buffers at your target pH. Avoid assuming full solubility without a check.
• Alcohols: Methanol and ethanol can assist dissolution and are LC–MS friendly; consider co-solvent systems (e.g., 5–20% organic in buffer) for kinetic solubility limits.
• Nonpolar solvents: Generally poor for salts. If the free base is required for organic-phase work, a base-mediated conversion may be necessary (perform in a controlled, anhydrous setting and confirm identity post-conversion).

Small comparison (general):

• DMSO: Max solvency, excellent for HTS; may affect some targets/cells at >0.5–1% v/v.
• Water/buffer: Preferred for biochemical assays; pH-dependent solubility; lowest background.
• EtOH/MeOH: Good intermediates; miscible with water; volatility aids drying in sample prep.

Practical tips:

• Sonication and gentle warming (<40°C) can help dissolution; filter through 0.22 µm PTFE/nylon as needed. Document final % co-solvent in assays.

Storage and Reconstitution

Item-specific storage conditions (Product Data):

• Storage: Desiccated, Store at −80°C
• Shipped in: Dry ice packs + Cold packs

General guidance for this item type:

• Upon receipt: Keep the container closed; transfer to a −80°C freezer as soon as possible. Allow the sealed vial to equilibrate to room temperature in a desiccator before opening to minimize moisture uptake.
• Resealing: Immediately reseal after aliquoting. Purge headspace with inert gas if available, and return to −80°C with desiccant.

Reconstitution (general best practice; item-specific solubility not provided):

• Solvent choice: Use anhydrous DMSO or another appropriate polar solvent confirmed to dissolve the material. If aqueous use is intended, prepare a DMSO stock and dilute into buffer just before use.
• Concentration: Determine target stock concentration based on your assay needs and verified solubility. Calculate using the correct formula weight for the hydrochloride salt as given on the CoA.
• Aliquoting: Prepare single-use aliquots to avoid repeated freeze–thaw. Store aliquots at −80°C in tightly sealed, chemically compatible vials.

Stability notes:

• Avoid prolonged exposure to ambient humidity and temperature. Many small-molecule HCl salts are stable for months at −80°C when dry; verify stability for your lot using analytical checks (e.g., LC–MS) at defined intervals.

For definitive stability, solubility, and handling limits, consult the lot-specific CoA/Spec Sheet.

Structure and Identity

Brief overview: Simufilam hydrochloride is supplied as a small-molecule research ligand in its hydrochloride salt form (protonated base with chloride counterion), intended for discovery and screening workflows.

• SKU: S1496760
• Product name: Simufilam hydrochloride
• CAS: 2480226-07-9
• Grade/Purity: Moligand™
• Category: Small molecules and compound library (research use)

Item-specific identifiers (Product Data):

• 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/general):

• “Hydrochloride” indicates a protonated basic functional group (commonly an amine) paired with Cl−, which often improves crystallinity and aqueous handling compared to the free base.
• The 2D depiction of an HCl salt consists of the cationic organic scaffold (bearing a positively charged nitrogen in many cases) and a separate chloride anion; no covalent bond connects the anion to the organic moiety.

Important: When structure-specific decisions (e.g., exact heteroatom count, stereochemistry, or tautomerism) matter for your application, consult the CoA/Spec Sheet or request structural documentation from technical support. All structural assertions beyond the presence of an HCl counterion should be verified against primary documentation for this catalog item.

Synthetic Utility

This catalog item is provided as a finished small-molecule ligand (hydrochloride salt) for research and screening. It is not typically employed as a building block or reagent in synthetic chemistry.

Context and considerations (general):

• Functional group manipulation: If derivatization is desired for probe development (e.g., affinity tags, fluorophores), synthetic campaigns usually start from the known free base or earlier intermediates rather than the isolated HCl salt. This requires access to the parent synthetic route and structural information not provided here.
• Counterion effects: The HCl salt can complicate direct use in nonpolar organic media; neutralization to the free base and subsequent extraction may be required prior to any derivatization.
• Analytical controls: Any structural modification campaign should include LC–MS/NMR confirmation of identity, purity, and salt state at each step to avoid misassignments due to ion pairing or polymorphism.

Bottom line: Treat this item as a research probe for biological/biophysical studies rather than a synthetic reagent. For custom analog generation or linker installation, consider dedicated precursor procurement or custom synthesis services.

Target Specificity

Item-specific target information (antigen/epitope/clone/species reactivity) is not applicable to this small-molecule product and none is provided in the Product Data.

If you plan to investigate molecular targets:

• Establish target engagement using orthogonal assays (e.g., CETSA/thermal shift, SPR/ITC, enzyme kinetics) and corroborate with selectivity profiling.
• Include negative controls, inactive analogs (if available), and appropriate vehicle controls.

No target specificity claims are made for this catalog entry.