F-1 - Moligand™, 10 mM in DMSO , CAS No.2244775-31-1

CAS: 2244775-31-1 Cat. No.: F1494685 Summenformel: C₂₂H₂₇ClN₈O₃S Molekulargewicht: 519.02

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

F-1 is a potent ALK and ROS1 dual inhibitor, suppresses phospho-ALK and its relative downstream signaling pathways, with IC 50 s of 2.1 nM, 2.3 nM, 1.3 nM and 3.9 nM for ALK WT , ROS1 WT , ALK L1196M and ALK G1202R , respectively.

Specifications

Spezifikationen & Reinheit

Moligand™, 10 mM in DMSO

Storage

Protected from light,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™

Aktionsart

INHIBITOR

Namen und Kennungen

• Isomere SMILES: CN1CCN(CC1)C2=NC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)C)Cl)OC
• Molekulargewicht: 519.02
• Reaxy-Rn: 33304155
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33304155&ln=

Application Protocols

No validated, product-specific application protocols are provided in this catalog entry for F-1.

General protocols for small-molecule screening compounds:

• DMSO stock preparation:
  • Bring vial to room temperature in the dark. Add anhydrous DMSO to achieve 10–50 mM. Vortex and, if needed, sonicate briefly. Filter through 0.2 µm PTFE if particulates persist.
  • Aliquot into amber, low-bind tubes; store at −80°C. Avoid repeated freeze–thaw.
• Biochemical assay setup:
  • Titrate compound into assay buffer to desired final concentration with ≤0.5–1% DMSO. Include vehicle controls and, where relevant, detergent (0.01–0.05% v/v) to minimize aggregation artifacts.
  • Run duplicates/triplicates and include a positive control reference compound if available.
• Cell-based assay considerations:
  • Verify medium compatibility with the chosen solvent system. Limit DMSO to ≤0.1–0.5% for sensitive cell lines. Assess baseline cytotoxicity separately.
• Analytical QC:
  • Confirm identity/purity by LC–MS and, where needed, 1H NMR in an appropriate deuterated solvent.

For any workflow requiring compound-specific directions (e.g., photoreactivity, covalent labeling, metal chelation), obtain the structure and consult the SDS/CoA prior to experimental use.

Biological Roles

No target, pathway, or phenotype information is provided for F-1 in this product listing. Consequently, no compound-specific biological role can be stated.

General guidance for small-molecule ligands in discovery:

• Potential roles: reversible binders to enzymes, receptors, transporters, or protein–protein interfaces; chemical probes for pathway interrogation; or starting points for SAR optimization.
• Assay considerations: Evaluate cytotoxicity windows separately from primary activity using orthogonal viability assays (e.g., resazurin/ATP-based). Monitor for pan-assay interference compounds (PAINS) behavior and colloidal aggregation via detergent controls and dynamic light scattering when feasible.
• ADME predictors (general): Ionizable, moderately lipophilic molecules often show better permeability but may suffer from efflux; highly lipophilic scaffolds risk nonspecific binding. Without structure, use empirical observations (solubility, stability) to guide assay conditions.
• Stability: Test chemical stability in DMSO at room temperature and in aqueous buffers at working pH over typical assay durations (4–48 h) by LC–MS to confirm exposure.

Important: This product is for research use only. No medical, diagnostic, or therapeutic claims are made or implied. For any biological conclusions, rely on your experimentally determined data together with the structure and purity information from the lot-specific CoA.

Buffer Applications

This item is a small-molecule ligand candidate rather than a buffering agent. No intrinsic buffering system or pKa profile is provided in the product data; therefore, it is not typically used to prepare buffers.

Practical notes for use of small molecules in buffered assays (general guidance):

• Choose assay buffer based on target biology (e.g., HEPES 25 mM, pH 7.4; PBS pH 7.4; Tris 50 mM, pH 7.5–8.0). Validate that the compound remains in solution at the final DMSO percentage and buffer ionic strength.
• For basic compounds, slightly acidic buffers may increase solubility; for acidic compounds, slightly basic buffers may help. Avoid extremes that denature target proteins.
• Include 0.01–0.05% nonionic detergent (e.g., Tween 20) if aggregation is suspected; confirm that detergent does not interfere with the readout.
• Filter buffers (0.2 µm) and degas when using optical or microfluidic instrumentation sensitive to bubbles.

If buffer-related properties (pKa, salt form) are critical for your protocol, obtain the full structural disclosure and consult the lot-specific CoA/SDS. Otherwise, default to standard screening buffers validated for your assay platform.

Green Alternatives

In the absence of compound-specific solvent and hazard data, greener practice centers on solvent choice, waste minimization, and energy-efficient handling for small-molecule screening.

• Prefer low-toxicity, biodegradable solvents where feasible: ethanol and water (with pH adjustment) ahead of DMF/NMP. Maintain assay performance by validating signal/noise at equal compound concentrations.
• Minimize DMSO where possible: although widely used, DMSO can be replaced partially with ethanol or acetonitrile in some assays to reduce viscosity and improve volatility for cleanup.
• Energy use: Store at −80°C per product requirements, but minimize door-open time by aliquoting into small, ready-to-use vials to reduce cumulative energy load and freeze–thaw cycles.
• Waste hierarchy: Scale assays to microliter volumes; consolidate compatible organic waste streams (halogenated vs nonhalogenated) for compliant disposal.

Tradeoffs (general):

• Water/ethanol: greener, but limited solubility for hydrophobic scaffolds; may require cosolvent.
• MeCN: relatively green among aprotic solvents with favorable EHS profile, but still flammable and requires proper ventilation.
• DMF/NMP: strong solvency but higher EHS burden; reserve for cases where alternatives fail.

Recommendation: Start solubility screens with water/ethanol mixtures and MeCN; progress to DMSO as needed. Document final solvent composition in reports to enable greener replication or substitution in downstream workflows.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or manufacturing application is provided for this product. As supplied, F-1 (Moligand™) is intended strictly for research use, typically in early discovery and chemical biology.

Context for small-molecule screening compounds (general):

• Preclinical discovery: Employed in target validation, hit identification, and early SAR—not as a formulated drug substance or excipient.
• Developability assessments: If biological activity is observed, follow-up may include solubility, stability, permeability, and metabolic profiling. Such work is outside the scope of the supplied catalog information and requires structure disclosure and additional qualification.
• Quality considerations: No GMP, ICH Q7, or pharmacopeial monograph compliance is claimed. If you require materials qualified for GLP/toxicology or CMC studies, contact Technical Support for custom sourcing or synthesis under enhanced quality systems.

Non-therapeutic disclaimer: For research use only. Not for human or veterinary administration, diagnostic, or clinical applications.

Physical Properties

Item-specific physicochemical parameters are not disclosed in this catalog record.

• Appearance: 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 / boiling point: Not specified for this item; refer to CoA/Spec Sheet.
• Density, refractive index, pKa, logP/logD, UV-Vis maxima: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility profile: Not specified for this item; refer to CoA/Spec Sheet.

Practical guidance (general/literature-style for small-molecule screening compounds – not item-specific):

• Stock solutions: Many discovery compounds are formulated at 10–50 mM in anhydrous DMSO due to broad solubilizing power and assay compatibility at ≤1% v/v DMSO in screening wells.
• Aqueous compatibility: Ionizable scaffolds may dissolve in buffered water depending on pH; neutral, lipophilic cores generally require organic cosolvent (DMSO, DMF, MeCN, EtOH).
• Hygroscopicity and polymorphism can influence measured mp and solubility; confirm with batch CoA.
• Analytical characterization commonly includes HPLC (gradient, 0.1% formic acid or ammonium acetate), MS (ESI±), and NMR (DMSO‑d6, CDCl3, or MeOD‑d4 chosen per solubility).

Note: For definitive physical constants and acceptance criteria applicable to your vial/lot, rely on the Certificate of Analysis (CoA) and Specification Sheet accompanying the shipment.

Quality and Grades

• Grade/Purity: Moligand™ (as listed). This denotes inclusion in Aladdin’s small‑molecule/ligand collection designed for research screening, target engagement, and chemical biology workflows. No numeric purity specification is provided in this entry.
• Item-specific acceptance criteria (e.g., assay purity, identity, residual solvents, water content, stabilizers): Not specified for this item; refer to CoA/Spec Sheet.

What Moligand™ implies (general, non–item-specific):

• Emphasis on chemical identity and suitability for exploratory screening and SAR development. Materials are typically amenable to preparation of DMSO stocks and use in biochemical or cell-based assays at standard DMSO carryover levels.
• Documentation: CoA customarily provides HPLC/LC–MS identity/purity data. Request spectral data (1H/13C NMR, HRMS) if required by your QC workflow.

Practical guidance for users:

• Verify solubility and purity in-house before critical studies; a quick LC–MS check in your assay mobile phase helps uncover late-eluting impurities relevant to your readout.
• If chromatography-grade requirements (low UV background, metal limits, specific counterions, or stabilizers) are critical, contact Technical Support with the SKU and lot to confirm suitability or request a custom spec. Absent explicit values here, treat any such parameters as “Not specified for this item; refer to CoA/Spec Sheet.”

Regulatory note: For research use only; not intended for human or veterinary use or as an excipient without further qualification.

Reaction and Applications

This product is positioned as a research small-molecule ligand (Moligand™) rather than a general-purpose synthetic reagent. No specific reactivity or application notes are provided for F-1 itself in the product data. The following outlines common research applications for such compounds.

• Primary use: Tool compound or screening member for target engagement in biochemical assays (binding, enzymatic inhibition/activation), biophysical methods (DSF/thermal shift, ITC, SPR, MST), and phenotypic cell assays.
• Probe development: Can serve as a starting point for SAR by catalog expansion or custom synthesis once the structure and key substituents are established (consult CoA/structure disclosure where applicable).
• Orthogonal confirmation: Employ multiple readouts (e.g., enzyme assay + SPR) to validate activity and rule out assay interference (fluorescence quenchers, redox cyclers, aggregators). Use counter-screens and detergent controls as appropriate.
• Analytics: LC–MS in ESI+ and ESI− to capture both protonated/deprotonated species; include mass-based detection to decouple assay signal from optical properties.
• Formulation for assays: Prepare 10–50 mM DMSO stocks, aliquot, and avoid freeze–thaw to preserve integrity.

Note: Because structural and functional group information is not disclosed here, do not assume compatibility with specific reaction families (e.g., cross-couplings, nucleophilic substitutions). If derivatization or immobilization is planned, obtain the full structure and confirm reactive handles before designing chemistry.

Reaction Conditions

No reaction conditions are specified for F-1 because it is supplied as a screening small molecule rather than a reagent to promote or undergo specific named reactions in user workflows.

General experimental conditions relevant to handling in discovery assays (not synthetic reactions):

• Stock preparation: 10–50 mM in anhydrous DMSO, prepared under low light. Gentle warming (≤40°C) and brief bath sonication can aid dissolution. Do not exceed temperatures that risk degradation.
• Working solutions: Dilute into assay buffer to the desired final concentration with ≤0.5–1% DMSO. Mix thoroughly and confirm absence of precipitate visually or by plate-based turbidity measurements (A620–A650 surrogate) or DLS.
• Stability checks: Incubate representative samples at assay temperature (e.g., 25–37°C) for assay duration and analyze by LC–MS for degradation.
• Adsorption: To reduce nonspecific binding, consider low-binding plastics or glass vials and add carrier protein (e.g., 0.1% BSA) where compatible with the assay.

If you intend to use F-1 as a reactant/intermediate, first obtain the full structure and consult literature for reaction families suitable for its functional groups. Without that information, providing temperature, solvent, catalysts, or expected yields would be speculative.

Safety and Handling

Hazard classification for this specific item is not provided in the catalog entry. Always review the lot-specific SDS before use.

• GHS classification, signal word, pictograms, H/P statements: Not specified for this item; refer to SDS.
• Light sensitivity: Product label indicates “Protected from light” — handle under subdued light; use amber vials and foil wrap as appropriate.
• General PPE: Laboratory coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Use in a fume hood to avoid inhalation of dust/aerosols and to manage solvent vapors during solution prep.
• Incompatibilities (general): Avoid strong oxidizers, strong acids/bases unless required by protocol; ensure compatibility after reviewing structural information on the CoA/SDS.
• First-aid overview (general): In case of skin contact, wash with soap and water. For eye contact, rinse cautiously with water for several minutes and seek medical attention. If inhaled, move to fresh air; if ingested, rinse mouth and seek medical advice. Follow SDS instructions.
• Spill/accident response: Absorb small spills with inert material; avoid generating dust. Dispose of waste according to institutional and local regulations.
• Thermal stability: Store at −80°C per product data; avoid repeated freeze–thaw. Do not heat or expose to direct light.

Authoritative safety information resides in the SDS and institutional risk assessments for your specific application and scale.

Solvent Selection

Compound-specific solubility data are not provided for this product. The following is general, literature-based guidance for small-molecule library members.

• Primary stock solvent: DMSO (anhydrous) is the default for discovery compounds owing to broad solubilization and assay compatibility. Begin at 10 mM; if insoluble, warm gently (≤40°C), sonicate, or reduce concentration.
• Alternative solvents: DMF and NMP offer strong solubilization but may be less desirable biologically. Acetonitrile and ethanol are cleaner for some assays but have narrower solubility scope. For highly lipophilic compounds, consider co-solvent blends (DMSO:MeCN or DMSO:EtOH).
• Aqueous buffers: If the compound bears ionizable groups, adjust pH to favor charged state for dissolution (acidic buffers for basic amines; basic buffers for acids). Limit final DMSO to ≤0.5–1% v/v in biological assays.

Small comparison (general):

• DMSO: maximal solvency, widely accepted; may affect some enzymes/receptors at >1%.
• MeCN: volatile, MS-friendly; moderate solvency for neutral aromatics.
• EtOH: greener, biocompatible up to a few percent; limited for highly lipophilic cores.
• DMF/NMP: powerful solvents; consider toxicity and downstream removal.

Practical tips:

• Filter stocks (0.2 µm PTFE) if particulates persist.
• Record exact solvent lot and water content for reproducibility.
• Avoid aqueous precipitation upon dilution by pre-equilibrating DMSO stocks to room temperature and adding slowly with mixing into buffer containing a small percentage of the organic solvent.

Storage and Reconstitution

• Storage conditions (from Product Data): Store at −80°C. Protect from light. Shipped on dry ice packs + cold packs to maintain the cold chain.
• Container: Keep in airtight, light-protective containers (amber vials) with desiccant if appropriate.
• Stability: Item-specific stability data and retest dates are not provided here; refer to the CoA/Spec Sheet. Minimize cumulative time above −60°C and avoid prolonged exposure to ambient light.

Reconstitution guidance (general for small molecules; not item-specific):

• Solvent: Use anhydrous DMSO to prepare a concentrated stock (e.g., 10–50 mM). If the compound is known to be ionizable, aqueous buffers at adjusted pH or ethanol may be viable; confirm solubility empirically.
• Procedure: Allow vial to equilibrate to room temperature before opening to prevent condensation. Add calculated solvent volume, vortex to dissolve, and briefly sonicate if needed. Filter if particulates persist (0.2 µm PTFE).
• Aliquoting: Dispense single-use aliquots in amber, low-bind tubes. Label with concentration, solvent, and date.
• Freeze–thaw: Avoid repeated cycles. Thaw aliquots once, keep on ice or at room temperature shielded from light during use, and discard leftovers per institutional waste procedures.
• Working solutions: Dilute into assay buffer with controlled DMSO percentage (≤0.5–1% v/v typical). Inspect for precipitation or turbidity.

For definitive shelf-life, allowable excursions, and any stabilizers, consult the lot-specific CoA and SDS.

Structure and Identity

This product is listed as a small-molecule ligand entry in the Moligand™ collection intended for screening and chemical biology workflows. Item-specific structural identifiers are not disclosed in this listing.

• SKU: F1494685; Product Name: F-1
• CAS: 2244775-31-1 (catalog identifier; structure not shown here)
• PubChem CID: 138454747 (external registry reference)
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• SMILES: 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.

Structural features (general guidance):

• As a Moligand™ small molecule, F-1 is intended for ligand/target engagement studies. Specific functional groups, ring systems, heteroatoms, and stereochemistry are not provided in this catalog entry. Users should consult the batch CoA or structure disclosure documents provided under confidentiality (if applicable) to confirm exact structural details relevant to assay design, ionization mode selection (MS), and chromatography.

2D structure description (general):

• Not depicted in this product record. When available, review atom connectivity, aromaticity, heterocycles, and potential ionizable groups to plan solubility strategy (e.g., salt formation, pH adjustment) and orthogonal analytical methods (HPLC-UV/ELSD/MS).

Synthetic Utility

F-1 is offered as a small-molecule ligand for screening and is not positioned as a general synthetic reagent or building block in this listing. Because the molecular structure and functional groups are not disclosed here, specific synthetic transformations, protecting-group strategies, and cross-coupling handles cannot be enumerated.

General guidance if derivatization is contemplated (structure required):

• Functional handle identification: Determine presence of aryl halides, boronates, alkenes/alkynes, or amines/acids for cross-coupling (Suzuki–Miyaura, Buchwald–Hartwig), amide couplings, or click chemistry.
• Analog generation: Prioritize positions with established SAR leverage (maintain key pharmacophore, vary lipophilicity/polar surface area). Use parallel synthesis or microplate chemistry where feasible.
• Purification: Reverse-phase flash or preparative HPLC with volatile buffers (ammonium formate/acetate) simplifies MS characterization and downstream bioassays.
• Stereochemistry: If chiral, resolve or stereoselectively synthesize to deconvolute activity.

Absent explicit structural data, treat F-1 as a finished test article rather than a synthetic input. Request structural disclosure or a building-block variant if medicinal chemistry campaigns are planned.

Target Specificity

Target, pathway, or biological binding information for F-1 is not provided in the product data.

• Antigen/epitope, species reactivity, clone/isotype: Not applicable (this is a small molecule, not an antibody or protein reagent).
• Known targets, Ki/IC50/EC50 values, or selectivity panels: Not specified for this item; refer to published studies or internal screening data if available under your project.

Guidance for establishing specificity (general):

• Use orthogonal biophysical methods (SPR, ITC, DSF) alongside functional readouts to confirm direct binding.
• Include target-unrelated counterscreens and mutant/knockout controls to rule out off-target mechanisms.
• Evaluate concentration–response curves, Hill slopes, and time-dependence to identify nonspecific or covalent behaviors.

All claims of specificity should be grounded in your empirical data, supported by the lot-specific CoA and any structure information shared under appropriate agreements.