ALK-IN-13 , CAS No.1197953-88-0

CAS: 1197953-88-0 Cat. No.: A1450498 Formula: C₂₉H₃₉ClN₇O₂P Peso molecolare: 584.09

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

ALK-IN-13 is an ALK inhibitor, extracted from patent US20130225528A1, example 19.

Specifications

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Nomi e identificatori

• Peso molecolare: 584.09

Application Protocols

No item-specific, validated application protocols are provided for this product.

General protocols (tool compound handling):

• Stock preparation: Dissolve at 10–50 mM in anhydrous DMSO. Vortex and, if needed, sonicate gently. Filter through 0.2 µm PTFE if particulates persist.
• Storage: Aliquot into low-bind microtubes to avoid repeated freeze–thaw. Protect from light if the compound is chromophoric (unknown here; assess visually/UV–Vis).
• Biochemical assays: Prepare serial dilutions in assay buffer with constant DMSO (e.g., 0.1–0.5% v/v). Include positive/negative controls, check for precipitation or aggregation, and fit dose–response with appropriate models.
• Cell-based assays: Confirm tolerability of vehicle, time-dependent effects, and exposure using LC–MS where possible. Start with a broad 10-point half-log dilution spanning 0.1 nM to 30 µM and refine based on preliminary results.

Documentation:

• Record preparation details (weighing, solvent batch, final concentration), date, operator, and lot number in ELNs. Attach CoA and SDS to the experiment entry.

Biological Roles

Item-specific biological roles are not provided. As a synthetic small molecule, ALK-IN-13 is not known to be a natural metabolite or nutrient.

General context (non-clinical):

• The “ALK-IN” nomenclature indicates usage in research focused on anaplastic lymphoma kinase (ALK) biology. Investigations commonly include in vitro kinase assays, binding/thermal shift studies, and cellular readouts to probe ALK-dependent signaling. Note: This catalog entry does not include item-specific target validation; consult primary literature and the CoA/Spec Sheet.
• Such compounds serve as chemical probes to perturb signaling pathways transiently and reversibly, enabling causal inference in cell signaling and phosphoproteomics experiments when paired with appropriate controls.

Good practice:

• Confirm on-target effects using orthogonal methods (e.g., target engagement via CETSA/TPP, phospho-substrate changes by Western blot or targeted MS, and rescue with mutant constructs where appropriate).
• Evaluate off-target profiles through kinase panel screening or chemoproteomics if selectivity is critical to the study question.
• Maintain final DMSO ≤0.1–0.5% v/v in biological systems to avoid solvent-driven artifacts.

Buffer Applications

This product is not a buffering agent. However, buffers are integral to its use in biochemical assays.

General assay buffer guidance (tool compounds):

• Kinase/enzymatic assays commonly use HEPES (pH 7.4–7.5) or Tris (pH 7.5–8.0) with Mg2+/Mn2+ as needed. Include 0.01–0.05% nonionic surfactant (e.g., Tween-20) to reduce nonspecific adsorption and aggregation.
• Maintain constant ionic strength (e.g., 100–150 mM NaCl) and add BSA (0.01–0.1%) for stabilization if nonspecific binding is observed.
• Control DMSO content precisely across all wells; typical final is 0.1–0.5% v/v.

Tips:

• Pre-screen for precipitation upon dilution from DMSO by monitoring light scatter or using nephelometry.
• For cell assays, use culture media with serum as appropriate; confirm compound stability in media (time course LC–MS) and adsorption to plastics.

Green Alternatives

Greener-use guidance focuses on solvent choices and lab practices, since the compound identity is fixed.

• Prefer DMSO over DMF, NMP, or DMAc for stock solutions due to lower worker exposure concerns and better biodegradability profile relative to amide solvents.
• For extractions or cleanup, consider ethyl acetate, isopropanol, or 2-MeTHF instead of chlorinated solvents where compatible.
• For analytical prep, use aqueous HPLC methods with higher water content and ethanol/IPA as organic modifiers when feasible, reducing acetonitrile consumption.

Comparison (general):

• DMF/NMP: Powerful solvents but with significant reproductive toxicity and EHS concerns; avoid unless necessary.
• DMSO: Lower hazard profile, excellent solvency; can enhance dermal absorption—use gloves.
• Ethanol/IPA: Renewable routes available; volatility aids recovery but may lower solubility on dilution.

Operational tips:

• Minimize DMSO stock volumes and use aliquoting to reduce waste from freeze–thaw cycles.
• Adopt microscale assays (384/1536-well) to significantly decrease solvent and compound consumption.
• Implement closed-waste containers and compatible solvent recycling where local regulations and purity needs allow.

Pharmaceutical Uses

No pharmacopeial or excipient role is provided for this item. ALK-IN-13 is supplied strictly for research use only.

General formulation-research context (non-clinical, preclinical R&D only):

• Can serve as a reference compound in preformulation studies such as solubility screening (pH, cosolvents), permeability assays (e.g., PAMPA, Caco-2), and stability assessments (oxidative, hydrolytic, photolytic) to benchmark methods.
• Useful for developing bioanalytical methods (LC–MS/MS) including extraction efficiency, matrix effects, and stability in plasma or tissue homogenates, provided appropriate approvals and safety reviews are in place.

Notes:

• No medical, diagnostic, or therapeutic use is intended or implied. Not for use in humans or animals.
• If salt forms or polymorphs exist, these can substantially affect dissolution and stability; item-specific form information is not provided here and should be confirmed on the CoA/Spec Sheet before comparative studies.

Physical Properties

Item-specific physicochemical properties have not been provided.

• 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 applicable/rarely reported for solid bioactive tool compounds; 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 for solids; Not specified for this item.
• pKa/logP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• Aqueous solubility: Not specified for this item; refer to CoA/Spec Sheet.

General handling characteristics (literature/general):

• Many kinase inhibitors are neutral to weakly basic heteroaromatics with limited aqueous solubility and good solubility in polar aprotic solvents (e.g., DMSO, DMF) and alcohols. Actual solubility of ALK-IN-13 must be determined experimentally.
• For biotesting, a 10–50 mM DMSO stock is commonly prepared and diluted into assay buffer, keeping final DMSO ≤0.1–0.5% v/v to minimize solvent effects.

Practical tips:

• Perform a small solubility screen (DMSO, DMF, ethanol, IPA) and evaluate turbidity after dilution into buffer (HEPES, Tris, PBS) with 0.01–0.05% nonionic surfactant if needed.
• If crystallinity complicates dissolution, gentle warming (≤40 °C) and sonication can help; avoid prolonged heating that may cause degradation.

Quality and Grades

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

Context for small-molecule tool compounds (general):

• Research-use small molecules are commonly supplied at ≥95% purity by HPLC/UPLC (UV), occasionally with supporting LC–MS and NMR. Verify the labeling on the CoA for the determinative method(s), detection wavelength(s), and any noted impurities.
• For screening library members, low UV cutoffs and residual solvents can affect assay readouts. Check the residual solvent profile and water content on the CoA when available.
• If stabilizers or salt forms are used (e.g., HCl salt to improve stability/handling), these will be explicitly noted on the CoA/label; none are specified here for this item.

Practical QA recommendations:

• Upon receipt, record lot number and archive the CoA/SDS. Perform incoming identity/purity verification if results will be used for decision-critical studies.
• For quantitative biology, determine extinction coefficient empirically in the working solvent system or rely on LC–MS for exposure/quantitation rather than UV alone.
• If long-term storage is planned, consider stability-indicating HPLC or periodic LC–MS checks on retained aliquots to track degradation.

Reaction and Applications

This product is positioned as a research small molecule (compound library member). Applications typically center on biochemical and cellular studies rather than synthetic transformations.

Research applications (general, non-clinical):

• Use as a reference inhibitor standard in ALK-related enzyme or binding assays, dose–response studies, and selectivity profiling across kinase panels. Note: Item-specific target data are not provided here; confirm suitability with primary literature or vendor data.
• Tool for mechanism-of-action studies, chemical biology, and structure–activity relationship (SAR) benchmarking in medicinal chemistry programs.
• Potential use as a reference material for LC–MS method development/validation in bioanalytical workflows (carryover checks, stability in matrices), provided identity/purity are confirmed.

Assay considerations:

• Include DMSO-matched vehicle controls and counterscreens to deconvolute solvent and off-target effects.
• Evaluate time-dependence (preincubation vs no preincubation) and ATP-competition in enzymatic assays if the target is a kinase.
• Assess aggregation risk using detergent controls and light scattering at higher micromolar concentrations.

Data integrity:

• Confirm linearity of response over the working concentration range and apply Hill slope constraints carefully during curve-fitting.
• Document lot number and preparation details in ELNs to ensure traceability between campaigns.

Reaction Conditions

This product is not supplied for use as a reagent or catalyst in synthetic reactions; item-specific reaction conditions are not applicable.

General notes (if derivatization is contemplated after structure confirmation):

• Establish compatibility of the molecule with common organic conditions (acid/base sensitivity, redox liability, halogenation susceptibility) through small-scale scouting.
• Protect bioactivity during modifications by avoiding harsh conditions and verifying integrity via LC–MS and bioassay after each step.

Since no structural or functional-group data are provided for this item, no standard reaction conditions can be recommended. Refer to the CoA/Spec Sheet and primary literature for any derivative chemistry.

Safety and Handling

Item-specific hazard classification has not been provided; consult the SDS for authoritative information.

• 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 safety for small-molecule research compounds:

• Use standard PPE: lab coat, safety glasses, and appropriate gloves (e.g., nitrile). Handle powders in a fume hood to avoid dust inhalation.
• Avoid ingestion, inhalation, and skin/eye contact. Wash thoroughly after handling. Prevent environmental release.
• Incompatibilities: Avoid strong oxidizers and strong acids/bases unless required by a controlled protocol; specific incompatibilities are unknown for this item.
• First aid (overview; defer to SDS):
  • Inhalation: Move to fresh air, seek medical attention if symptoms persist.
  • Skin/eye contact: Rinse with water for several minutes; remove contaminated clothing; seek medical advice if irritation continues.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
• Waste disposal: Collect as organic hazardous waste according to institutional and regulatory guidelines.

Special notes:

• Many kinase inhibitors are bioactive at low concentrations; practice good containment and hygiene, especially during weighing and solution prep.
• Avoid repeated freeze–thaw of DMSO stocks to limit degradation and container leaching.

Solvent Selection

Because detailed solubility data for this item are not provided, select solvents empirically with attention to assay compatibility.

• Primary stock solvent choices (general best-practice):
  • DMSO: first-line for kinase inhibitors; broad solvency and assay compatibility at ≤0.1–0.5% v/v final.
  • DMF: useful when DMSO solubility is inadequate; consider cytotoxicity and remove by dilution/exchange before bioassays.
  • Ethanol/IPA: acceptable for some biochemical assays; watch precipitation upon aqueous dilution.
• Aqueous work: Often requires cosolvent (DMSO 0.1–1% v/v) and/or surfactant (0.01–0.05% Tween-20 or Pluronic F-68) to maintain supersaturated metastable solutions.

Small comparison (general):

• DMSO: high solvency, low volatility, broadly compatible; may affect enzyme activity above ~1%.
• DMF: similar solvency to DMSO, but higher cell toxicity; harder to remove.
• Ethanol: greener, volatile, may precipitate on buffer dilution.

Practical tips:

• Prepare 10–50 mM stocks in DMSO after confirming solubility; filter (PTFE, 0.2 µm) if needed to remove particulates.
• For spectroscopic work, confirm compound UV–Vis properties in the chosen solvent to avoid inner-filter effects.
• For crystallography/biophysics, consider mixed solvents (DMSO/PEG400/water) and perform solubility scouting in small volumes.

Storage and Reconstitution

• Storage conditions (as provided): Store at -20°C.
• Shipping: Shipped in ice chest + ice pads.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

Reconstitution and aliquoting (general best-practice):

• Prepare concentrated stocks (e.g., 10–50 mM in anhydrous DMSO). If hygroscopicity is unknown, minimize ambient exposure during weighing and dissolution.
• Aliquot into single-use volumes in low-bind, airtight vials or tubes. Exclude headspace where feasible to reduce oxidative degradation; optional blanket with inert gas (N2/Ar) if sensitivity is suspected.
• Avoid repeated freeze–thaw; thaw quickly at room temperature, mix, and keep cold during handling. Return unused aliquots to -20°C promptly.
• For aqueous working solutions, prepare fresh daily or validate stability by time-course LC–MS/HPLC. Maintain consistent DMSO across controls and treatments.

Stability notes:

• Item-specific stability, water content, and impurity limits: Not specified for this item; refer to CoA/Spec Sheet. If light sensitivity is suspected, protect from light with amber containers and foil.

Research use note: For research use only; not for human or animal use.

Structure and Identity

• Product name: ALK-IN-13 (SKU: A1450498)
• CAS: 1197953-88-0
• Category: Small molecules & compound libraries (research use)
• 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.
• Synonyms: Not specified for this item; refer to CoA/Spec Sheet.

General structural notes (literature/general):

• The name “ALK-IN-13” is used in literature for a small-molecule inhibitor scaffold developed for ALK-focused research. Exact atom connectivity, ring systems, and stereochemical elements for this specific catalog item are not provided here and should be confirmed on the CoA/Spec Sheet.
• Without an explicit structure, do not assume specific functional groups or protonation states. Always verify identity via vendor-supplied structure, NMR, HRMS, and HPLC trace prior to critical studies.

Practical identity checks:

• Recommended routine verifications for small-molecule tool compounds include: 1H NMR (400–600 MHz), LC–MS for [M+H]+, purity by HPLC/UPLC at 220–254 nm, and, if needed, 13C NMR and HRMS.
• For screening libraries, consider orthogonal purity methods (e.g., ELSD, CAD) to detect non-UV-absorbing impurities.

Synthetic Utility

This product is a finished small-molecule research tool and is not primarily intended as a synthetic building block.

General considerations:

• Without an explicit structure, it is inappropriate to prescribe specific transformations or functional group chemistry. If derivatization is required (e.g., for immobilization, fluorescence tagging, or photoaffinity), obtain the exact structure and assess functional handles and liability motifs.
• For SAR exploration, researchers typically design close analogs rather than modify a purchased reference compound. Use ALK-IN-13 data as a benchmark for activity/selectivity in comparative studies.

Analytical chemistry utility:

• Serves as a reference standard for retention-time indexing, MS tuning (if ionizes well under ESI/APCI), and stability-indicating method validation once identity is confirmed.

Caveat:

• Do not infer reactivity, protecting-group strategies, or coupling conditions without the definitive structural information for this specific item/lot.

Target Specificity

• Item-specific target data (e.g., primary target, Kd/IC50, off-target profile, species reactivity) are not provided in this listing.

Guidance:

• Although the naming suggests relevance to ALK-focused research, do not assume specificity or potency without vendor documentation or primary literature supporting the exact structure/lot.
• For critical studies, perform or obtain: enzyme kinetics (IC50/Ki with ATP titration if a kinase is implicated), selectivity panels, and orthogonal binding/engagement assays (CETSA, SPR, DSF). Document assay conditions and lot numbers.