XF067-68 - ≥99% , CAS No.2407452-79-1

CAS: 2407452-79-1 Cat. No.: X1429256 Fórmula: C₅₂H₅₉F₄N₉O₇S Peso molecular: 1030.14

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

XF067-68 is a PROTAC for targeted degradation of WD40 repeat domain protein 5 ( WDR5 ) (extracted from patent WO2019246570A1).

Specifications

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

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

Pureza

≥99%

Nomes e identificadores

Peso molecular

1030.14

Application Protocols

Item-specific status

• No validated application protocols are provided for this SKU.

General handling for screening stocks (not item-specific)

• Stock preparation: Dissolve in anhydrous DMSO to 10–50 mM. Vortex and, if needed, gentle warming (<40°C) to aid dissolution. Filter through 0.22–0.45 µm PTFE/PVDF if particulates are present.
• Aliquoting: Dispense single-use aliquots (e.g., 10–50 µL) into inert, low-bind tubes or microplates to avoid freeze–thaw cycling. Backfill with inert gas for air/moisture-sensitive compounds.
• Plating: Use acoustic or tip-based liquid handlers with calibration for DMSO viscosity. Include vehicle controls and edge-well controls.
• Storage of plates: Seal with solvent-resistant films; store at −20°C or below with desiccant. Record plate maps and barcode for traceability.
• Analytical QC: Confirm concentration by UV (if chromophore present) or quantitative NMR; re-check purity by LC–MS after thaw.

These guidelines are general and should be adapted once the compound’s identity, stability, and solubility are known.

Biological Roles

Item-specific status

• No biological function, target, pathway association, or mode-of-action information is provided for this SKU. Any biological role must not be inferred without structural and assay data.

General context (not item-specific)

• Small-molecule library members are commonly evaluated as chemical probes or screening hits across enzymatic, receptor, ion channel, or cell-based assays. Their “biological role” is assay- and context-dependent and is only established after robust target engagement and selectivity profiling.
• For early discovery, characterize ADME-relevant properties once structure is available: permeability (PAMPA/Caco-2), metabolic stability (microsomes/hepatocytes), plasma protein binding, and basic cytotoxicity counterscreens.

Important disclaimer

• This product is supplied strictly for research use only. It is not approved for diagnostic, clinical, or therapeutic use. Do not make or rely upon any health-related claims without comprehensive experimental substantiation and regulatory approval.

Buffer Applications

Item-specific status

• No acid/base properties, pKa, or ionic state information are available for this SKU. As such, defined buffer systems or preparation recipes specific to this compound are not applicable.

General guidance for assay buffers with small molecules (not item-specific)

• Vehicle controls: Maintain matched DMSO concentration across all wells/conditions (commonly 0.1–1.0% v/v) to isolate compound effects.
• Titration into buffers: Pre-dissolve compound in DMSO at high concentration (e.g., 10–50 mM), then dilute into assay buffer with vigorous mixing to avoid local supersaturation. Consider stepwise dilution to minimize precipitation.
• Surfactants: For sticky or highly lipophilic compounds, 0.01–0.05% nonionic surfactant (e.g., Tween 20/80, Pluronic F-68) can reduce surface adsorption; verify no assay interference.
• pH considerations: If ionizable (requires pKa), buffer at least ±1 pH unit from the compound’s pKa for stability/solubility; absent pKa data, empirically screen pH 6.5–8.0 for biochemical assays and isotonicity for cell assays.
• Filtration and storage: Filter working solutions through 0.22–0.45 µm low-binding membranes and store chilled/aliquoted to avoid repeated freeze–thaw.

Green Alternatives

Item-specific status

• Without structural and solubility data, greener substitutions cannot be prescribed for this specific SKU. The following guidance is general and intended for method development.

General solvent greening (not item-specific)

• Prefer bio-based, lower-toxicity solvents where feasible; minimize halogenated solvents and DMF/NMP due to regulatory and EHS concerns.

Illustrative comparison (general)

• Use-case: Dissolution for screening stocks
  • Conventional: DMSO (widely accepted in biology); EHS profile is manageable. Maintain low final assay %.
  • Alternative: PEG-400 or glycerol co-solvent systems for difficult solutes when DMSO compatibility is an issue.
• Use-case: Reaction medium (if the compound is used in synthesis)
  • Replace: Dichloromethane (DCM) → Consider 2-MeTHF, CPME, or EtOAc (often similar polarity with improved EHS).
  • Replace: DMF/NMP → Consider Cyrene, GBL, or propylene carbonate where mechanism tolerates; assess reactivity and workup.
  • Replace: THF (peroxide-forming) → Consider 2-MeTHF (bio-based) with careful water content control.

Operational greening

• Reduce scale and solvent volumes via microscale or HTE workflows.
• Implement solvent recycling and in-process controls to avoid rework.
• Apply DoE to optimize concentration and temperature, reducing energy and material intensity.

Pharmaceutical Uses

Item-specific status

• No pharmacopeial status, excipient designation, or formulation role is provided for this SKU. It is supplied for research use only and is not intended for human or veterinary applications.

General, non-clinical context (not item-specific)

• Discovery-stage utilities: Compounds of unknown/undisclosed structure may be assessed in preformulation-like screens (solubility, stability, crystallinity) to inform medicinal chemistry prioritization rather than for actual dosage form development.
• Formulation experiments for in vivo research should only be conducted when permitted and with full disclosure of chemical identity and safety data. Typical research vehicles (for known, characterized compounds) include PEG-400/saline, Captisol, or lipid-based systems—selected based on solubility, stability, and tolerability data.

Compliance reminder

• No therapeutic claims are made or implied. Any movement toward GLP/GMP or clinical development requires comprehensive CMC, toxicology, and regulatory documentation that are outside the scope of this product listing.

Physical Properties

Item-specific data

• Appearance: 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 specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility profile: Not specified for this item; refer to CoA/Spec Sheet.
• LogP / pKa: Not specified for this item; refer to CoA/Spec Sheet.

Interpretation and best practices (general, not item-specific)

• Without structural information, predictive properties (cLogP, TPSA, HBD/HBA) and acid/base character cannot be reported. When the structure is available, compute physicochemical descriptors to guide solvent selection and assay compatibility.
• Verify identity and purity upon receipt by orthogonal methods (e.g., LC–MS, 1H NMR). For solids, a sharp mp can help confirm identity; for oils, refractive index and 13C NMR are useful.
• Solubility screening workflow: begin with DMSO at 10–50 mM; if insoluble, test DMF, MeCN, MeOH, or IPA. For aqueous assays, determine kinetic/thermodynamic solubility in the relevant buffer and quantify by UV/LC.
• Hygroscopic or low-melting compounds may appear as oils at room temperature; store at −20°C per item guidance and handle quickly at ambient to reduce phase changes.

Note: Definitive physical property values for this SKU are not provided here and should be taken from the item’s current CoA/Spec Sheet.

Quality and Grades

Item-specific status

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

How to interpret quality information (general, not item-specific)

• Small-molecule library compounds are commonly provided with LC–MS trace, observed [M+H]+, and chromatographic purity (e.g., UV/ELSD at 214/254 nm). Verify which detection method is used, as UV-only purity may not reflect non-UV-active impurities.
• If a grade such as “Screening,” “Research,” or “Analytical” is indicated on the CoA:
  • Screening grade: Optimized for biological screening; typical expectations include identity by MS and purity frequently ≥90% by LC (literature convention). Actual acceptance criteria must come from the item’s CoA.
  • Analytical/HPLC grade (for solvents/reagents): Low background and controlled UV absorbance; not applicable unless the item is a solvent.
• Stabilizers: Some reactive motifs (e.g., aldehydes, acid chlorides, nitroso, acrylates) may be stabilized with small amounts of acid, base, or radical inhibitors. Presence/amount should be disclosed on the CoA because stabilizers can interfere with assays.
• Batch-to-batch QC: For SAR or HTS, retain aliquots for re-analysis after storage. Track purity drift (oxidation, hydrolysis, peroxidation) under your storage conditions.

Documentation

• For procurement and internal QC, request the latest CoA/Spec Sheet for SKU X1429256 to obtain definitive purity, residual solvent, water, and assay methods used.

Reaction and Applications

Item-specific applicability

• No structural information or manufacturer application notes are provided for this SKU, beyond its inclusion in a “small molecules and compound library” category. Reaction roles and specific use cases cannot be assigned without identity.

General research uses for library compounds (not item-specific)

• Chemical biology screening: Preparation of DMSO stocks for high-throughput or fragment screening; track precipitation and compound stability across assay buffers.
• Profiling and triage: Use LC–MS purity checks, qNMR for mass balance, and orthogonal assays to flag aggregators or redox cyclers. Consider PAINS/REOS filters when structure is known.
• Hit expansion: If structure is disclosed, design close-in analogs for SAR, considering solubilizing handles and metabolic liabilities.

General synthetic contexts (if this SKU is employed as a reagent/intermediate; not item-specific)

• Building block usage depends on functional groups present. Typical transformations include amide coupling (EDC/HOBt, HATU), cross-couplings (Suzuki–Miyaura, Buchwald–Hartwig), nucleophilic substitutions (SN2/SNAr), or heterocycle elaborations. These are literature precedents and not specific to this SKU.

Practical tips

• Handle under dry, inert atmosphere until stability is confirmed.
• Establish a stability-indicating LC method (two orthogonal stationary phases recommended) to monitor degradation pathways (hydrolysis, oxidation, isomerization).

Reaction Conditions

Item-specific status

• No structural or functional group information is available for this SKU; therefore, no item-specific reaction conditions can be recommended.

General literature guidance (not item-specific)

• Amide coupling: HATU or T3P (1.1–1.5 eq) with DIPEA (2–3 eq) in DMF/MeCN, 0–25°C, 1–4 h; monitor by LC–MS. Workup with aqueous bicarbonate and EtOAc extraction where compatible.
• Suzuki–Miyaura: Pd(dppf)Cl2 (1–3 mol%), K2CO3 (2–3 eq) in 2-MeTHF/H2O or dioxane/H2O (3:1), 60–90°C, 2–12 h. Degas solutions; consider XPhos/SPhos for challenging substrates.
• Reductive amination: Carbonyl + amine in MeOH/EtOH with NaBH3CN or NaBH(OAc)3, acetic acid additive, 0–25°C, 2–16 h; or catalytic hydrogenation (Pd/C) if tolerated.
• SNAr: Electron-poor aryl fluoride/chloride with amine/thiol, K2CO3 or Cs2CO3 in DMSO/DMF, 60–120°C, 2–18 h.

Notes

• Choose greener solvents (2-MeTHF, EtOAc) where feasible.
• Validate conditions on small scale; confirm product identity by orthogonal methods. The above conditions are literature norms and not specific to SKU X1429256.

Safety and Handling

Item-specific hazard data

• GHS classification: Not specified for this item; refer to SDS.
• Signal word / H-statements / Pictograms: Not specified for this item; refer to SDS.
• Storage: Store at −20°C (per Product Data). Shipments are provided cold (ice chest + ice pads).

General laboratory safety guidance (not item-specific; always defer to the SDS)

• PPE: Wear lab coat, appropriate chemical-resistant gloves, and safety glasses or face shield. Work in a certified chemical fume hood for weighing, transfers, and any operations that can generate aerosols or vapors.
• Incompatibilities: Until specific reactivity is known, segregate from strong oxidizers, strong acids/bases, and ignition sources. Avoid moisture and prolonged light exposure unless stability data indicate tolerance.
• Handling: If hygroscopic or air/moisture sensitive, allow container to equilibrate to room temperature before opening to minimize condensation. Use dry tools and anhydrous solvents when preparing stock solutions.
• First aid (overview): Inhalation—move to fresh air; seek medical attention if symptoms persist. Skin—wash with soap/water; remove contaminated clothing. Eyes—rinse cautiously with water for several minutes; remove contact lenses if present and easy to do. Ingestion—rinse mouth; seek medical attention. Provide the SDS to responders.
• Spill/accident: Contain with inert absorbent, avoid dust/vapor formation, collect for disposal in labeled hazardous waste. Decontaminate surfaces per institutional protocols.

Always consult the current Safety Data Sheet for authoritative hazard, exposure limit, and response information for this specific SKU.

Solvent Selection

Applicability to this item

• Specific solubility and polarity data are not available for this SKU; solvent selection must be guided by your internal solubility screen or the item’s CoA/Spec Sheet if provided.

General dissolution strategy for small-molecule libraries (not item-specific)

• Primary stock solvent: DMSO (anhydrous) is the default for assay stocks (e.g., 10–50 mM), owing to broad solvating power and biocompatibility at low final v/v%.
• Secondary options: DMF, NMP, MeCN, MeOH, and IPA. For lipophilic compounds, consider co-solvent blends (e.g., DMSO:PEG-400:H2O) or add a small % of EtOH/MeOH to aid aqueous titration.
• Aqueous compatibility: Determine acceptable final DMSO percentage for your assay (commonly ≤0.1–1.0% v/v). Use surfactants (e.g., 0.01–0.05% Tween 80) cautiously to mitigate precipitation in biochemical assays.
• pH leverage: If the compound is an acid/base, adjust buffer pH to favor ionized form to enhance solubility (requires knowledge of pKa; not available for this item).
• Filtration: Use low-binding PTFE or PVDF syringe filters (0.22–0.45 µm) for particulate removal; avoid nylon if strong acids/bases or sensitive functionalities are suspected.

Quick comparison (general)

• DMSO vs DMF: DMSO offers better biocompatibility in assays; DMF can be superior for very nonpolar solutes but is less desirable biologically.
• MeOH/EtOH: Useful cosolvents for spectroscopic work; monitor for assay interference.

Storage and Reconstitution

Item-specific instructions (from Product Data)

• Storage: Store at −20°C.
• Shipping: Ice chest + Ice pads (product shipped cold).

General reconstitution guidance (not item-specific; adapt once identity is known)

• If supplied as a solid: Allow vial to warm to room temperature in a desiccator before opening. Prepare a concentrated stock in anhydrous DMSO (typical 10–50 mM) or another suitable dry solvent based on solubility. Mix thoroughly and, if needed, sonicate briefly or warm gently (<40°C).
• If supplied as a solution: Inspect for precipitation or phase separation upon arrival. Mix gently to homogenize; if concentration is required, verify stability before solvent removal under reduced pressure.
• Aliquoting and storage: Dispense single-use aliquots, cap tightly, backfill with inert gas if air-sensitive, and store at −20°C or lower. Avoid repeated freeze–thaw; thaw on ice and use promptly.
• Light/moisture protection: Use amber vials or foil wrapping if chromophores are suspected; include desiccant in secondary containment to limit humidity exposure.
• Stability monitoring: Establish a stability-indicating LC method and periodically check for degradation (hydrolysis/oxidation). Document storage history and freezer location to maintain chain of custody.

For definitive instructions (e.g., solvent choice, maximum soluble concentration, stability limits), consult the current CoA/Spec Sheet for SKU X1429256.

Structure and Identity

Item-specific facts (from Product Data)

• SKU: X1429256 (Product Name: XF067-68)
• CAS: 2407452-79-1
• Storage conditions: Store at -20°C
• Shipping: Ice chest + Ice pads
• Research Use: For research use only
• 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 description

• No structure, systematic name, or key identifiers beyond CAS are provided in the Product Data. As such, detailed structural features (ring systems, functional groups, stereochemistry) cannot be enumerated for this specific item.
• Practical note: If structural metadata is required for registration or ELN compliance, request the current CoA/Spec Sheet or structure disclosure for CAS 2407452-79-1 from Aladdin Scientific customer support. Where available, include canonical SMILES and InChIKey in your internal compound registry.

General guidance (not item-specific)

• For small-molecule library members, 2D structure is typically represented as a connection table with explicit stereochemistry; include salt/solvate state if present. Confirm whether the supplied material is a free base/acid or a salt form before computing exact mass and elemental composition.

Synthetic Utility

Item-specific status

• Lacking structure and functional group information, specific reactivity or transformation pathways for this SKU cannot be described.

General synthetic considerations for small-molecule library members (not item-specific)

• If the disclosed structure contains common handles:
  • Aryl halides/triflates: Cross-couplings (Suzuki–Miyaura, Buchwald–Hartwig, Negishi) to access analog series.
  • Carboxylic acids/amines/alcohols: Amide couplings (EDC/HATU/T3P), esterifications (Steglich), and carbamate/urea formation for property modulation.
  • Nitriles/aldehydes/ketones: Nucleophilic additions, reductive aminations, or heterocycle formations (e.g., imidazoles, oxazoles via cyclocondensation).
  • Heteroaryl electrophiles: SNAr with amines/thiols under basic or catalytic conditions.
• Protecting-group strategy: If labile motifs are present (e.g., phenols, primary amines), employ transient protection during multi-step elaboration; select deprotection orthogonal to other functions.
• Parallel/HTE: Use micro-scale platform chemistry to rapidly survey catalysts, bases, and solvents for analog generation while minimizing material use.

Analytical control

• Develop stability-indicating HPLC/UPLC and LC–MS methods to track reaction progress and degradation. qNMR can establish assay-independent purity and mass balance for screening libraries.

Target Specificity

Item-specific status

• Not applicable. No target, mechanism, or selectivity data are provided for this SKU, and it is not an antibody or biologic where clone/isotype metadata would apply.

General note (not item-specific)

• If biological data become available (e.g., enzyme IC50, receptor Ki), report assay format, conditions, and off-target panel results to contextualize selectivity. Until then, no claims regarding target specificity should be made.