FHD-286 - Moligand™, 10mM in DMSO , CAS No.2671128-05-3

CAS: 2671128-05-3 Cat. No.: F654633 分子式: C₂₄H₃₀N₆O₆S₂ 分子量: 562.66 PubChem CID: 156818030

GRADE & PURITY Moligand™, 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

FHD-286 is a BRG1/BRM ATPase inhibitor for the research of BAF-related disorders such as acute myeloid leukemia.

Specifications

仕様と純度

Moligand™, 10mM in DMSO

生化学的・生理学的メカニズム

FHD-286 is a BRG1/BRM ATPase inhibitor for the research of BAF-related disorders such as acute myeloid leukemia.

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

名前と識別子

異性体SMILES

C[C@@H]1CN(C[C@@H](O1)C)C2=CC=CC(=N2)C3=CSC(=N3)NC(=O)[C@H](COC)NC(=O)C4=CN(C=C4)S(=O)(=O)C

PubChem CID

156818030

分子量

562.66

Application Protocols

No item-specific validated protocols, recommended dilutions, or positive-control references are provided in this listing.

General starting points for small-molecule screening (to be optimized by the user):

• Stock preparation: Dissolve in anhydrous DMSO to 10–50 mM (as solubility allows). Vortex and, if needed, sonicate briefly. Filter through 0.22 μm PTFE if particulates persist. Store in single-use aliquots at -80°C.
• Biochemical enzyme assays: Prepare a 10-point 3-fold dilution series; keep final DMSO constant (≤0.1–0.5%). Include controls (no-enzyme, no-compound, positive reference if available). Measure initial rates to avoid time-dependent confounders.
• Cell-based assays: Start at 0.01–10 μM with half-log spacing. Confirm cell health (vehicle control) and minimize solvent to ≤0.1–0.2% when possible. Consider serum protein binding and pre-incubation time.
• Biophysical assays: For DSF/TSA, typical ligand ranges are 1–100 μM vs 1–5 μM protein; for SPR, perform multi-cycle kinetics with reference subtraction and orthogonal mass validation of the analyte.

Always tailor conditions to the biological system and confirm compound integrity pre- and post-assay by LC–MS. Refer to the CoA/Spec Sheet for any lot-specific handling notes.

Biological Roles

No item-specific biological target or pathway information is provided in the listing. The following guidance describes how such small-molecule ligands are typically used to interrogate biology in research settings.

• Role of small-molecule ligands (general): They serve as chemical probes to modulate protein function (enzymes, receptors, epigenetic regulators, transporters) and to perturb cellular pathways in a time- and dose-dependent manner.
• Applications:
  • Target validation: establish causality between target modulation and phenotype using concentration–response studies, genetic orthogonal controls (siRNA/CRISPR), and chemotype diversity.
  • Mechanistic dissection: quantify on-target vs off-target effects through rescue experiments (e.g., overexpression of resistant mutants) and parallel profiling against panels of related proteins.
  • Pharmacology in vitro: determine potency (IC50/EC50), efficacy, kinetics (kon/koff), and reversibility. Measure cellular target engagement via CETSA/TPP, NanoBRET, or fluorescence polarization.
• Considerations:
  • Probe qualification: confirm chemical identity, purity, and stability under assay conditions. Eliminate confounding behaviors (aggregation, redox cycling, fluorescence interference).
  • Solvent controls: maintain constant vehicle concentration across treatments; verify that observed effects are not solvent-driven.
  • Data integrity: include positive/negative controls, reference standards (if available), and replicate across biological batches for robustness.

Important: No therapeutic or diagnostic claims are made. Use is restricted to laboratory research, and any biological conclusions should be corroborated with orthogonal methods and, where possible, additional chemotypes.

Buffer Applications

This product is a research small-molecule ligand rather than a buffering agent. It is not intended to establish or control solution pH.

Practical notes for buffer use in assays involving small-molecule ligands (general guidance):

• Choose a buffer system suited to the biology (e.g., HEPES or phosphate at pH 7.2–7.5 for many enzyme/cell assays). Maintain ionic strength and include cofactors/metal ions as required by the target system.
• Keep organic solvent (e.g., DMSO) constant across conditions (commonly ≤0.1–0.5% v/v) to avoid artifacts.
• If solubility is limiting upon dilution into aqueous media, consider adding 0.01–0.05% nonionic surfactant (e.g., Tween-20) or 1–10 mM cyclodextrin after confirming compatibility and lack of interference.
• Filter-sterilize assay buffers (0.22 μm) for cell-based work and equilibrate temperature before use.

Item-specific buffer capacity, pKa, or pH ranges are not applicable to this compound.

Green Alternatives

While FHD-286 is itself the analyte and cannot be substituted, greener practices can be applied to its handling and assay workflows. The main levers for improving sustainability are solvent choice, concentration, and waste minimization.

Greener handling strategies (general guidance):

• Prefer ethanol or water-based vehicles when compatible with activity and solubility; however, many bioactive compounds require DMSO for stock solutions. If DMSO is necessary, keep final assay DMSO ≤0.1–0.5%.
• Replace DMF or NMP with acetonitrile or ethanol when feasible for sample preparation, recognizing trade-offs in solvency and toxicity.
• Use micro-scale assays (384–1536 well) to reduce solvent consumption and compound mass per experiment.
• Consolidate wash solvents and segregate halogenated vs non-halogenated waste to facilitate recycling and proper disposal.
• Implement plate sealing and controlled storage to extend stock longevity, reducing the frequency of fresh-prep and waste.

Illustrative comparison (general solvent profile):

• DMSO: excellent solvency; moderate EHS concerns; non-volatile; high boiling point complicates recovery.
• Ethanol: renewable sources available; higher volatility aids removal; lower solvency for some hydrophobes.
• Acetonitrile: widely used; lower viscosity than DMSO; toxicity and sourcing considerations apply.

Trade-offs:

• Greener solvents may reduce solubility or stability of the compound; always perform a small-scale compatibility screen to ensure assay fidelity.

Note: These are workflow-level green optimizations; the compound itself has no greener “substitute” within the scope of this product listing.

Pharmaceutical Uses

No pharmaceutical-excipient role or compendial status is provided or implied for this item. FHD-286 is supplied strictly for research use only.

Context for formulation scientists (general, non-clinical):

• Discovery-stage compounds are often formulated for in vitro and ex vivo studies as DMSO stocks and diluted into biologically compatible media immediately before use.
• For preclinical tool use in animals (outside the scope of this listing), typical enabling formulations may employ co-solvents (e.g., PEG400/EtOH/saline), surfactants (e.g., polysorbates), or cyclodextrins; any such use must be independently developed and validated by the researcher and is not covered by this product’s intended use.
• No claims are made regarding GMP status, excipient compatibility, or pharmacopoeial monographs.

Important restrictions:

• Not for use as an API, excipient, or in any clinical or diagnostic application.
• Any downstream formulation development falls under the user’s compliance obligations and risk assessment, including toxicology and stability studies.

Physical Properties

Only item-specific properties provided by the listing are included below. Additional values should be taken from the CoA/Spec Sheet or primary literature for this exact compound and lot.

• Appearance/physical state: Not specified for this item; refer to CoA/Spec Sheet.
• 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: Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point: Not applicable/rarely reported for complex bioactive solids; Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable to solids; Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.
• UV–Vis absorption (cutoff/λmax): Not specified for this item; refer to CoA/Spec Sheet.
• Water solubility: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility guidance (general practice; literature/experience-based):
  • Many screening compounds are prepared as concentrated DMSO stocks (e.g., 10–50 mM) and diluted into assay media to ≤0.1–0.5% DMSO v/v to limit solvent effects.
  • If poor DMSO solubility is encountered, co-solvents such as ethanol or DMF (analytical grade) may be used judiciously, or aqueous media can be supplemented with surfactants (e.g., 0.01–0.05% Tween-20) or complexing agents (e.g., cyclodextrins) to enhance apparent solubility. Validate compatibility with your assay.

Note: The above solubility guidance is generic for small-molecule ligands and not a specification for this item. For lot-specific properties and handling, consult the CoA/Spec Sheet.

Quality and Grades

• Grade/Purity: Moligand™ (as listed). This designation indicates a research-grade small-molecule ligand curated for screening and discovery workflows.

What Moligand™ typically implies (general guidance; check CoA for your lot):

• Intended use: biochemical/biophysical screening, target engagement, and cell-based assays where consistent identity and cleanliness are important.
• Documentation: A Certificate of Analysis (CoA) and/or Specification Sheet should define the identity confirmation methods (e.g., LC–MS, NMR) and purity determination approach (e.g., HPLC area%). Exact methods and acceptance criteria are lot-dependent—refer to CoA/Spec Sheet.
• Stabilizers/antioxidants: Not specified for this item; refer to CoA/Spec Sheet.
• Residual solvents/inorganics/metals: Not specified for this item; refer to CoA/Spec Sheet.

How to qualify for your application:

• For high-sensitivity assays (e.g., biophysics, kinetic enzymology), verify purity and counter-screen against assay artifacts (fluorescence, aggregation). If needed, perform in-house orthogonal QC (LC–MS, 1H NMR, HRMS, and HPLC with UV/ELS/MS detection).
• Confirm solubility at planned stock concentrations and compatibility with assay buffers. Filter (0.22 μm PTFE) if particulate forms.
• Document lot number in all ELN entries and publications. Maintain chain-of-custody and temperature logs due to the -80°C storage requirement.

Note: Do not infer analytical specifications (e.g., UV cutoff, residual water, metals) beyond what appears on the CoA/Spec Sheet for this specific item.

Reaction and Applications

This item is supplied as a research ligand for screening and discovery workflows rather than as a general synthetic reagent. Accordingly, its primary applications are assay- and target-focused rather than stoichiometric transformations.

Assay-centric applications (general guidance):

• Biochemical enzyme assays: evaluate inhibitory/activating effects; determine IC50/Ki using appropriate kinetic models. Include time-dependent inhibition checks and detergent controls to rule out aggregation artifacts.
• Biophysical target engagement: apply DSF/TSA, MST, SPR, ITC, or NMR (STD, CPMG) to confirm binding and quantify affinities/thermodynamics. Validate compound integrity by LC–MS pre- and post-assay.
• Cellular assays: assess pathway modulation using reporter systems, phospho-protein readouts, target degradation/stabilization assays, or phenotypic endpoints. Keep solvent (e.g., DMSO) ≤0.1–0.5% and include vehicle controls.
• Selectivity panels: profile against related targets or counterscreens (e.g., off-target enzymes, transporters) to delineate selectivity windows.
• Mechanistic studies: test reversible vs irreversible behavior, competition with substrates/cofactors, and effects of mutations on activity to map binding modes.

Practical tips:

• Verify solubility at working concentrations; filter stocks if needed (0.22 μm PTFE). Store master stocks at -80°C in single-use aliquots to avoid freeze–thaw degradation.
• Track plate freeze–thaw cycles and DMSO content. Use low-bind plastics and seal plates to limit evaporation/edge effects.
• Confirm no intrinsic optical interference (UV/Vis/fluorescence) at assay wavelengths by running compound-only controls.

Note: No item-specific mode of action or target is provided here; define target hypotheses based on your research design.

Reaction Conditions

Not primarily applicable. This item is supplied as a screening ligand rather than a reagent or intermediate for routine transformations.

If users choose to derivatize the molecule (independent research), proceed as follows (general, scaffold-agnostic guidance):

• Solvents: begin with dry polar aprotics (DMF, DMSO, NMP, MeCN) or alcoholic solvents (MeOH/EtOH) as appropriate to the transformation and solubility; switch to greener alternatives (EtOH/MeCN) where feasible.
• Temperatures: start at ambient and escalate cautiously (≤80–120°C) while monitoring by LC–MS or TLC. Consider microwave assistance for difficult couplings, with careful control to avoid decomposition.
• Catalysts/bases: choose mild, chemoselective systems tailored to the functional group (e.g., Pd-catalyzed couplings with phosphine ligands for aryl halides; HATU/EDC for amide formation). Minimize excess reagents to ease purification.
• Atmosphere: use inert gas (N2/Ar) for air-sensitive reactions; rigorously exclude moisture when using moisture-sensitive reagents.
• Workup/purification: quench to benign pH, extract with suitable solvents, and purify by flash chromatography or preparative HPLC. Verify identity and purity by orthogonal methods.

Note: None of the above constitutes item-specific conditions. Consult the CoA/Spec Sheet for structure and perform small-scale scouting experiments to establish stability and reactivity.

Safety and Handling

Safety overview for research use only. Item-specific GHS data are not provided in the listing and must be obtained from the SDS.

• Research use note: For research use only. Not for human or veterinary use, drug, diagnostic, or household applications.
• GHS classification: Not specified for this item; refer to SDS.
• Signal word / H-statements / Pictograms: Not specified for this item; refer to SDS.

General laboratory precautions (good practice for bioactive organics):

• Personal protective equipment: lab coat, safety glasses, and appropriate chemical-resistant gloves (e.g., nitrile). Use in a certified chemical fume hood to avoid inhalation of dusts or aerosols.
• Avoid skin contact and ingestion. Many bioactives are potent at low concentrations. Solutions in DMSO or other polar aprotic solvents can enhance dermal absorption—minimize exposure and immediately clean spills.
• Avoid incompatible materials until verified (strong oxidizers/reducers, strong acids/bases) and segregate from foodstuffs and incompatible reagents.
• First aid (summary; defer to SDS): on skin, remove contaminated clothing and wash with soap/water; eyes, rinse cautiously with water for several minutes; if inhaled, move to fresh air; if swallowed, rinse mouth. Seek medical advice if symptoms occur.
• Spill/accidental release: Absorb small spills on inert material, collect in a sealed chemical waste container. Decontaminate area with suitable solvent/detergent. Prevent release to drains.
• Waste disposal: Dispose of neat material, solutions, and contaminated disposables as organic chemical waste per institutional and local regulations.

Always consult the SDS for authoritative hazard, exposure, and response information for your lot.

Solvent Selection

As a bioactive small molecule, FHD-286 is commonly handled as a concentrated organic stock, then diluted into assay media. Item-specific solubility is not provided—verify empirically.

Primary solvent options (general practice):

• DMSO (anhydrous): default solvent for small-molecule libraries due to broad solvency, low volatility, and assay compatibility at ≤0.1–0.5% v/v.
• Ethanol (absolute) or isopropanol: alternative for certain assays and for pre-wetting plasticware to reduce adsorption.
• DMF/Acetonitrile: strong solvents for difficult cases; confirm assay tolerance before use.

Aqueous dilution considerations:

• Prepare a high-concentration organic stock (e.g., 10–50 mM in DMSO; general practice) and add to buffer with vigorous mixing to prevent precipitation.
• If needed, include low amounts of surfactant (e.g., 0.01–0.05% Tween-20) or carriers (e.g., 1–10 mM HP-β-cyclodextrin) after confirming no assay interference.
• Minimize adsorption to plastic by using polypropylene, low-bind tubes/plates, or glass vials. Pre-conditioning plastics with solvent or assay media can help.

Comparison (general solvent traits):

• DMSO: maximal solvency, excellent library stability; may impact membrane integrity above ~0.5–1%.
• Ethanol: greener and volatile; lower solvency for highly lipophilic compounds.
• DMF/ACN: high solvency, fully miscible; consider toxicity and compatibility with cells/enzymes.

Always confirm the solvent system with a small pilot solubility and activity test specific to this compound and assay.

Storage and Reconstitution

• Storage conditions (as listed): Store at -80°C.
• Shipping: Shipped on dry ice packs + cold packs to maintain sub-zero temperatures during transit.

Reconstitution guidance (general best practice for small-molecule ligands):

• Solvent: Use anhydrous DMSO for initial stock solutions unless the CoA/Spec Sheet specifies otherwise. Alternative solvents (ethanol, DMF, acetonitrile) may be considered based on solubility and assay compatibility.
• Concentration: Prepare concentrated stocks (e.g., 10–50 mM) to minimize the final solvent percentage in assays. Verify solubility visually and by analytical methods if necessary.
• Aliquoting: Dispense into single-use, low-bind microtubes or 96/384-well source plates to avoid repeated freeze–thaw. Typical aliquots are 10–50 μL.
• Handling: Thaw quickly at room temperature, mix well, and keep on ice during setup. Return unused sealed aliquots promptly to -80°C. Avoid more than one freeze–thaw cycle per aliquot.
• Light/moisture: In absence of item-specific data, protect from light and moisture as a precaution. Purge headspace with dry nitrogen/argon for long-term storage of DMSO stocks when feasible.

Stability notes:

• Item-specific shelf life and stability in solution/solid are not provided; refer to the CoA/Spec Sheet and assess by periodic LC–MS/HPLC checks.
• Record preparation date, solvent, concentration, and lot in your ELN to ensure traceability.

Structure and Identity

Brief identity overview for a research-only small molecule in the Moligand™ collection.

• SKU: F654633 (Aladdin Scientific)
• Product name: FHD-286 (research compound)
• CAS: 2671128-05-3
• PubChem CID: 156818030 (literature identifier)
• 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 notes):

• Item-specific structural details are not provided in the current listing. For authoritative structure representation (2D/3D), consult the CoA/Spec Sheet and the cited literature identifiers.
• As a Moligand™ small molecule, this item is intended for target-engagement studies, biochemical/biophysical screening, and cell-based assay development. Structural motifs in such ligands often include heteroaromatic rings, H-bond donor/acceptor arrays, and substituents tuned for potency and permeability; however, the exact functional groups, ring systems, and stereochemical elements for this item are not specified here.

How to reference the structure in documentation:

• Cite the CAS and PubChem CID in method sections to ensure unambiguous identification.
• Attach or link the supplier CoA/Spec Sheet in ELNs for the definitive structural depiction, atom connectivity, and spectral confirmation (when available).

Note: Always defer to the Certificate of Analysis for exact identity, including lot-specific analytical confirmation (e.g., LC–MS, NMR, HRMS), if provided.

Synthetic Utility

This product is offered as a finished research ligand for screening applications, not as a general-purpose synthetic building block. Structural information needed to plan derivatization (functional handles, protecting group strategy, stereochemistry) is not provided in the listing.

General considerations if derivatization is contemplated (researcher-led):

• Confirm the exact structure and functional groups from the CoA/Spec Sheet and primary literature before any transformation.
• Identify positions tolerant to modification via SAR or docking models to design analogs, linkers, or biotin/fluorophore tags for chemoproteomics and imaging.
• If the scaffold contains common handles (e.g., aryl halides, boronates, anilines, carboxylic acids), standard cross-couplings (Suzuki–Miyaura, Buchwald–Hartwig), amide couplings, or SNAr may be relevant. Reaction feasibility is scaffold-dependent and must be validated experimentally.
• Maintain rigorous analytical control (LC–MS, NMR, HPLC purity) and consider chiral resolution or asymmetric synthesis if stereocenters are present.

Caveats:

• Without item-specific structural data, no particular reaction class can be recommended. Avoid harsh conditions that risk scaffold degradation until stability is established (test acid/base, oxidative, and thermal stability on small scale).
• Ensure IP and licensing considerations are respected if synthesizing analogs for broader distribution.

Target Specificity

Item-specific target, binding site, potency, and selectivity data are not provided in this listing.

• Target/epitope: Not specified for this item; refer to CoA/Spec Sheet and primary literature.
• Species reactivity: Not specified for this item; refer to CoA/Spec Sheet.
• Mechanism of action: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for establishing specificity (research practice):

• Use orthogonal assays (biochemical and biophysical) to confirm direct target engagement and derive KD/IC50.
• Profile against panels of related proteins to quantify selectivity and identify off-target liabilities.
• Apply chemical genetics (e.g., resistant mutants) or proteomic approaches (CETSA/TPP, affinity enrichment) to support on-target activity in cells.
• Incorporate negative controls and chemotype diversity to mitigate conclusions drawn from a single scaffold.

All use is for research only; no clinical or diagnostic claims are made.