R916562 , CAS No.1037798-41-6

CAS: 1037798-41-6 Cat. No.: R1450311 Formula: C₂₆H₃₀ClN₉S Peso molecolare: 536.09

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

R916562 is an orally active and selective Axl/VEGF-R2 inhibitor with IC 50 s of 136 nM and 24 nM, respectively. R916562 has anti-angiogenesis and anti-metastasis.

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.

Nomi e identificatori

• Peso molecolare: 536.09

Application Protocols

• Item-specific validated applications
  • Not specified for this item; no vendor-validated assay protocols, dilutions, or controls are provided.
• General protocol for preparing and using small-molecule library compounds (research use only)
  1. Equilibrate the vial to room temperature in a desiccator before opening to prevent moisture condensation.
  2. Prepare a concentrated stock in anhydrous DMSO (e.g., 10–50 mM). Vortex and, if needed, sonicate briefly. Filter through 0.2 µm PTFE if particulate persists.
  3. Aliquot the stock (e.g., 10–50 µL per tube or plate wells) and store at –20°C to minimize freeze–thaw cycles.
  4. For assays, dilute the stock into the assay buffer or media to achieve the desired final concentration. Keep constant final DMSO (often ≤0.5–1% v/v). Include vehicle controls and, if available, a positive control compound.
  5. Mix thoroughly and inspect for precipitation. If turbidity forms, adjust concentration, temperature, or cosolvent percentage; alternatively use solubilizing excipients validated for your assay.
  6. Record lot number, stock concentration, preparation date, and solvent to ensure traceability.
• Plate handling tips
  • Use polypropylene plates to reduce adsorption. Seal plates with solvent-resistant films and limit edge effects by equilibrating temperature and humidity before reads.
• Disposal: Follow institutional chemical waste procedures for organic solutions.

Biological Roles

• Item-specific biological information
  • Target, pathway, and mode-of-action: Not specified for this item; refer to CoA/Spec Sheet or primary literature if available for CAS 1037798-41-6.
• General considerations for small-molecule library members (non-clinical)
  • Compounds in discovery libraries may interact with enzymes, receptors, transporters, or nucleic acids. Prior to mechanistic conclusions, perform orthogonal assays and control for assay interference (fluorescence quenching, redox cycling, aggregation).
  • Establish concentration–response behavior (e.g., 8–12-point curves) and evaluate selectivity against related targets to distinguish on-target effects from off-target liabilities.
  • Assess basic ADME-relevant properties in vitro where needed: solubility (buffer/DMSO), chemical stability (pH 2–9), microsomal stability, and plasma protein binding. These are research tools only and not indicative of clinical performance.
  • Cellular studies should include counterscreens for cytotoxicity (e.g., resazurin, CellTiter-Glo) to separate general stress responses from specific pathway modulation.
  • Where photoreactivity or intrinsic fluorescence is suspected, collect excitation/emission spectra to avoid assay artifacts.
• Compliance note
  • No medical, diagnostic, or therapeutic claims are made or implied. Use strictly for research in appropriate laboratory settings and follow institutional biosafety policies.

Buffer Applications

• Applicability
  • This item is not a buffering agent and has no specified acid/base properties in the Product Data. It is typically introduced into existing buffer systems as a test article.
• Practical guidance for adding small molecules to buffers (general)
  • Prepare a concentrated DMSO stock (e.g., 10–50 mM), then dilute into the assay buffer with vigorous mixing to a final DMSO content typically ≤0.5–1% v/v, unless your assay tolerates more.
  • Pre-wet plasticware with buffer containing the same DMSO percentage to reduce adsorption losses for hydrophobic compounds.
  • Maintain constant cosolvent percentage across controls and treated samples to avoid solvent-induced effects.
  • If the compound is ionizable (to be determined), adjust buffer pH at least ±1 unit from its pKa to control ionization state for solubility or permeability objectives.
  • For low-solubility analytes, consider solubilizing excipients compatible with your assay (e.g., 1–5 mM HP-β-cyclodextrin) or gentle surfactants (e.g., 0.01% Tween-20), validating that these do not interfere with readouts.
• Common laboratory buffers (literature)
  • PBS (pH 7.4), HEPES (pH 7.0–7.6), Tris (pH 7.4–8.0), and citrate/phosphate (pH 3–7) are frequently used matrices. Select based on enzyme/target requirements and avoid primary amines (e.g., Tris) when working with amine-reactive chemistries.
• Item-specific buffer data: Not specified for this item; refer to CoA/Spec Sheet if provided.

Green Alternatives

• Context
  • This product is a small-molecule library member with unspecified structure; its environmental profile depends strongly on its functional groups and required solvents. Green optimization focuses on solvent selection and handling rather than on the compound itself.
• Greener dissolution and processing choices (general guidance)
  • Prefer ethanol, isopropanol, or water-based systems (with co-solvents) when assay-compatible, instead of chlorinated solvents or high-toxicity aprotics.
  • For nonpolar dissolution or extractions, consider ethyl acetate or 2-methyltetrahydrofuran (2-MeTHF) in place of dichloromethane or diethyl ether.
  • For workups/cleaning, replace DMF/NMP where feasible with MeOH/EtOH/IPA or AcOEt; employ mechanical mixing/sonication to reduce solvent volumes.
• Comparison (literature, typical solvent profiles)
  • DMSO vs DMF/NMP: DMSO offers broad solvency and comparatively better EHS profile but can carry strong odors and facilitate dermal absorption; use with care.
  • Ethanol/isopropanol vs acetonitrile: Alcohols are generally safer and renewable-sourced; ACN offers superior UV transparency and lower viscosity—use only when analytically necessary.
  • 2-MeTHF/CPME vs THF/Et2O: Ethers from biorenewable sources show lower peroxide formation rates and improved safety profiles; still monitor peroxides routinely.
• Operational greener practices
  • Miniaturize assays to reduce solvent use, select polypropylene plates compatible with aqueous/EtOH systems, and implement solvent recovery where feasible.
  • Dispose of solvent waste through segregated streams to enable recycling.
• Item-specific data on EHS metrics: Not specified for this item; refer to SDS and institutional green-chemistry guidelines.

Pharmaceutical Uses

• Item-specific status
  • There is no pharmacopeial status or excipient role provided for this item. It is supplied strictly for research use only and is not intended for human or veterinary administration.
• General context (non-clinical)
  • Small-molecule library members are commonly used in discovery research, screening, and mechanistic studies. When evaluating formulation-like questions in vitro (e.g., solubility enhancement), approaches such as salt screening, co-solvents, cyclodextrins, or amorphous dispersions can be explored solely for research purposes.
  • If future translational studies are contemplated, comprehensive characterization would be required (polymorph, residual solvents, elemental impurities, stability-indicating methods), none of which are specified here.
• Handling implications
  • Avoid assumptions about impurity profiles meeting ICH thresholds; consult the CoA/SDS and perform your own analytical verification if purity or residual solvent levels are critical to your research.
  • Maintain rigorous documentation and traceability (lot numbers, analytical results, storage history) to support reproducibility and any potential tech transfer within research settings.
• Note: No therapeutic claims are made. This product is not approved as an API, excipient, or diagnostic reagent.

Physical Properties

• Item-specific physico-chemical data
  • Appearance: 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 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: Not specified for this item; refer to CoA/Spec Sheet.
  • LogP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.
• General guidance for unknown small molecules (literature/practice)
  • Solubility screening: Evaluate at small scale in DMSO (primary), followed by MeOH, ACN, EtOH, isopropanol, DMF, and aqueous buffers with 0.5–2% DMSO. Record qualitative observations (clear, opalescent, precipitate) after vortexing/sonication.
  • Hygroscopicity and polymorphism can affect apparent melting point and handling; confirm by DSC/TGA and PXRD if solid-state characteristics are relevant to your work.
  • If UV detection is planned, acquire a quick UV–Vis spectrum (200–400 nm) to identify absorbance maxima and suitable analytical wavelengths.
  • For ionizable compounds, determine approximate pKa via potentiometric titration or estimate by computational tools to guide buffer selection and pH-dependent solubility testing.
  • Partitioning/solubility behavior can be profiled by shake-flask logD (pH 7.4) using PBS/n-octanol to aid assay design and permeability models.
• Note: Use the SDS/CoA from the shipped lot for any item-specific numerical properties once available.

Quality and Grades

• Item-specific quality information
  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Interpreting grades for small-molecule library members (general guidance)
  • Common specifications include HPLC/UPLC purity (typically ≥95% for screening), identity by HRMS and/or NMR, and water/volatile content by Karl Fischer/TGA. When grade is not provided on the label, the CoA is the authoritative source.
  • For plate-ready formats, concentration accuracy (e.g., 10 mM in DMSO) and volume verification (gravimetric) may be documented.
• Practical recommendations
  • Verify the supplied purity for your lot before primary screening or SAR comparison; small differences in impurity profile can affect assay readouts.
  • If UV transparency is critical (e.g., photometric assays), check absorbance cutoff in your intended solvent using a blank DMSO/buffer control—do not assume “HPLC grade” solvent behavior from the compound solution.
  • If stabilizers or salt forms are present, they will be listed on the CoA/SDS. None are specified in the Product Data here.
  • Retain lot-specific documentation for traceability and reproducibility across campaigns.
• Research use statement
  • This product is supplied strictly for research use only; not for human or veterinary use, diagnostic procedures, or household applications.

Reaction and Applications

• Item-specific reaction role
  • No specific synthetic or application notes are provided for this item. It is cataloged within a small-molecule/compound library and is typically used as a test article or screening hit rather than as a general laboratory reagent.
• Research applications (general, non-clinical)
  • High-throughput screening (HTS) and hit validation in biochemical or biophysical assays (e.g., enzyme inhibition, binding assays). Maintain DMSO controls and assay for aggregation propensity (e.g., detergent sensitivity).
  • Chemical biology probes: With appropriate characterization, compounds can be employed for target deconvolution workflows (thermal shift, CETSA, SPR, DSF) and phenotypic profiling. Establish concentration–response curves and counterscreens to mitigate assay interference.
  • Analytical reference: Use as LC–MS retention standard or spike-in control if structure and ionization properties are known for your platform.
• Practical considerations
  • Verify identity and purity by LC–MS/HPLC before mechanistic or SAR conclusions. Confirm chemical stability under assay conditions (pH, light, redox, temperature) to avoid false positives from degradation products.
  • Adsorption and carryover: Some hydrophobic compounds adsorb to glass or polystyrene—prefer polypropylene and add small amounts of surfactant (e.g., 0.01% Tween-20) if assay-compatible.
  • Interference controls: Employ orthogonal readouts (fluorescence vs absorbance vs MS) to detect PAINS-like behavior or redox cycling. Use appropriate blanks for colored/fluorescent compounds.
• Note: Without structural data, no specific reaction chemistry is advised for this item.

Reaction Conditions

• Item-specific conditions
  • No reaction conditions or transformation use-cases are specified for this product; it is not listed as a reagent but as a library compound.
• General guidance if chemical modification is attempted (literature/practice)
  • Solvents: Choose based on solubility and functional group compatibility (e.g., DCM/AcOEt for neutral conditions; MeOH/EtOH for protic media; DMF/DMSO/ACN for polar aprotic needs). Validate stability in the chosen solvent at target temperatures.
  • Temperatures: Begin at ambient (20–25°C). Escalate cautiously, monitoring by TLC/LC–MS. Many heteroaromatic scaffolds tolerate 50–80°C in polar aprotics; sensitive motifs may require ≤0–10°C.
  • Catalysts/bases/acids: Select mild reagents first (e.g., DIPEA, NaHCO3, AcOH, Pd/C with hydrogenation under low pressure) and check for catalyst poisoning if heteroatoms or sulfur are present.
  • Atmosphere: Use inert gas (N2/Ar) where air/moisture sensitivity is suspected. Dry glassware and anhydrous solvents reduce side reactions.
  • Workup: Quench carefully, extract with compatible solvents, and use brine washes to break emulsions. For polar products, consider solid-phase extraction.
  • Yields/times: Not specified for this item; establish empirically with small-scale scouting reactions.
• Always confirm identity and purity of products and unreacted starting material by LC–MS/NMR before scale-up.

Safety and Handling

• GHS classification (item-specific)
  • Signal word: Not specified for this item; refer to SDS.
  • H-statements: Not specified for this item; refer to SDS.
  • Pictograms: Not specified for this item; refer to SDS.
• Storage and stability
  • Storage condition (item-specific): Store at -20°C.
  • Shipping: Ice chest + ice pads (cold chain maintained). Minimize time at ambient temperature upon receipt; transfer promptly to –20°C.
• General laboratory precautions (defer to SDS for authoritative guidance)
  • PPE: Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Use in a fume hood to avoid inhalation of dust or solvent vapors.
  • Incompatibilities: Until characterized, avoid strong oxidizers, strong acids/bases, and reactive metals. Segregate from peroxides and moisture-sensitive reagents. Do not store with food or pharmaceuticals.
  • Handling: Warm to room temperature in a desiccator before opening cold vials to prevent condensation. For solids, minimize dust generation; for liquids, wipe threads and recap immediately.
  • First aid (overview): In case of skin or eye contact, rinse with water for at least 15 minutes; remove contaminated clothing. If inhaled, move to fresh air. If ingested, rinse mouth and seek medical attention. Always consult the SDS for the specific product/lot.
  • Waste: Collect solutions and residues in appropriate halogenated/non-halogenated organic waste as dictated by the dissolution solvent. Follow institutional and local regulations.
• Special note: Unknown hazard class—treat as potentially harmful. Avoid aerosolization and unnecessary exposure.

Solvent Selection

• Item-specific solvent data
  • Solubility/miscibility: Not specified for this item; refer to CoA/Spec Sheet.
• General strategy for small molecules of unknown structure
  • Primary stock solvent: Anhydrous DMSO is the default for discovery compounds. Prepare 10–50 mM stocks, filter if necessary (0.2 µm PTFE), and store aliquots at –20°C.
  • Secondary options: DMF, methanol, acetonitrile, ethanol, isopropanol; for less polar compounds, consider ethyl acetate or 2-methyltetrahydrofuran (2-MeTHF). For aqueous work, introduce the compound into buffer via cosolvent (0.1–1% DMSO or MeOH final) or cyclodextrin formulations.
  • pH adjustment: For ionizable compounds, adjust buffer pH away from the compound’s pKa (if known/estimated) to enhance solubility; use volatile bases/acids (NH3·H2O, TEA, AcOH) as appropriate and verify stability.
  • Avoid precipitates: Add compound last, with vigorous mixing; confirm clarity after temperature equilibration. Pre-screen solubility at 1 mg/mL by tiered solvent addition.
• Comparison of commonly used dissolution solvents (literature values)
  • DMSO: polar aprotic, high boiling point, broad solvency; miscible with water/organics; may affect some assays at >1–2% v/v.
  • DMF: powerful solvent; higher toxicity and regulatory burden; miscible with water/organics.
  • Methanol/ethanol: protic, volatile; better assay compatibility; limited solvency for very nonpolar scaffolds.
  • Acetonitrile: low viscosity, UV transparent; limited for salts/strongly H-bonding analytes.
• Always confirm solvent compatibility with your assay matrix and plastics (e.g., ABS/PS vs PP).

Storage and Reconstitution

• Item-specific storage and shipping
  • Storage conditions: Store at -20°C.
  • Shipped in: Ice chest + ice pads to maintain a cold chain.
• Reconstitution (general guidance for small molecules; item-specific solvent not provided)
  • Solvent: If solid or neat liquid, dissolve in anhydrous DMSO as a primary stock solvent unless contraindicated by your application. Alternative solvents (MeOH, ACN, EtOH, DMF) may be used based on solubility and assay compatibility.
  • Concentration: Typical screening stocks are 10–50 mM. Verify complete dissolution visually and, if necessary, by analytical HPLC/UV.
  • Filtration: If particulates remain, filter through a 0.2 µm PTFE syringe filter; avoid cellulose esters that may leach or bind hydrophobic analytes.
• Aliquoting and stability
  • Prepare single-use aliquots to avoid repeated freeze–thaw. Store aliquots in amber vials or plates to protect from light until stability is known.
  • Record storage history. If precipitation occurs upon thawing, gently warm to room temperature and vortex/sonicate to redissolve; avoid prolonged heating.
  • Headspace control: For volatile or air-sensitive compounds (unknown here), minimize headspace and consider inert gas backfill.
• Retest/requalification
  • Before critical experiments, confirm integrity after storage by LC–MS/HPLC purity check. Compare to initial CoA values where available.
• Item-specific physical state, solubility, and stabilizers: Not specified for this item; refer to CoA/Spec Sheet and SDS.

Structure and Identity

• Item-specific identifiers
  • SKU: R1450311
  • Product name: R916562
  • CAS: 1037798-41-6
  • Category: Small Molecules & Compound Libraries (全部 / 可售 / 小分子和化合物库)
  • Research use: For research use only
• Structure descriptors (item-specific)
  • 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 note)
  • The specific ring systems, functional groups, and stereochemical features are not provided in the Product Data. Consult the Certificate of Analysis (CoA) or structure file supplied with the shipment for definitive identity, including 2D structure and, if relevant, absolute configuration.
• Practical guidance
  • If structural data are needed for cheminformatics or assay planning, request the SD/MOL file or draw from the CAS entry in your internal databases. Verify identity by orthogonal methods (1H/13C NMR, HRMS, LC–MS, and HPLC purity profile) prior to critical experiments.
  • For plate-based libraries, retain the vendor plate map and any associated barcodes to maintain traceability between CAS, lot, and well position.

Synthetic Utility

• Item-specific reactivity
  • The functional groups and reactivity of this compound are not provided in the Product Data; therefore, no specific synthetic transformations can be recommended.
• General considerations
  • Library compounds can sometimes serve as reference standards, internal standards, or starting points for medicinal chemistry if their structures and intellectual property status permit. Before any derivatization, confirm structure by NMR and HRMS.
  • If functional groups are present (e.g., amines, acids, halides), routine transformations might include amide coupling, SNAr/SN2 substitutions, Suzuki/Heck cross-couplings, reductive aminations, or esterifications—subject to compatibility with the scaffold. These should be validated experimentally once the structure is known.
  • Stability mapping is essential prior to synthesis: assess tolerance to acid/base, redox conditions, and heat. Perform micro-scale tests (e.g., in NMR tubes) to check for decomposition, rearrangement, or salt formation.
• Analytical support
  • Develop a stability-indicating LC–MS method early. Track potential impurities during any modification campaigns and archive spectra for each batch.
• Note: Because no structural information is furnished here, the above points are general synthetic planning guidance only and not item-specific instructions.

Target Specificity

• Item-specific targeting information
  • No biological target, selectivity profile, or binding data are provided for this item. It is not an antibody or biologic; no clone/isotype information applies.
• General guidance for establishing specificity in research
  • Use orthogonal assays (e.g., enzymatic activity vs biophysical binding) to confirm on-target effects.
  • Include close analogs and negative controls to discern structure–activity relationships (SAR).
  • Profile against a small panel of related targets to detect off-target liabilities early.
  • Employ counter-assays to flag frequent hitters (e.g., redox, chelation, colloidal aggregation). Add low nonionic detergents and use dynamic light scattering when appropriate.
• Item-specific data: Not specified for this item; consult literature or generate de novo data as part of your study design.