INCB3344 - Moligand™, 10 mM in DMSO , CAS No.1262238-11-8

CAS: 1262238-11-8 Cat. No.: I1499135 Fórmula: C₂₉H₃₄F₃N₃O₆ Peso molecular: 577.59

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

INCB3344 is a potent, selective and orally bioavailable CCR2 antagonist with IC 50 values of 5.1 nM (hCCR2) and 9.5 nM (mCCR2) in binding antagonism and 3.8 nM (hCCR2) and 7.8 nM (mCCR2) in antagonism of chemotaxis activity.

Specifications

Especificações e pureza

Moligand™, 10 mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

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

Grau

Moligand™

Tipo de ação

ANTAGONIST

Nomes e identificadores

• SMILES isoméricas: CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C3CCC(CC3)(C4=CC5=C(C=C4)OCO5)O
• CAS alternativo: 709018-37-1
• Peso molecular: 577.59
• Reaxy-Rn: 31230669
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31230669&ln=

Application Protocols

No tested application protocols are provided for this item in the product data. The following outlines general practices for handling small-molecule ligands in discovery assays (not item-specific and not a guarantee of performance):

• Preparation of DMSO stock (general):
  • Equilibrate vial to room temperature in a desiccated environment to prevent condensation. Add anhydrous DMSO to achieve 10–50 mM. Vortex until dissolved. Optionally warm gently (≤37°C).
  • Aliquot into low-bind tubes/plates. Store at -20°C to -80°C as stability allows; avoid repeated freeze–thaw.
• Biochemical assay setup (general):
  • Dilute stock into assay buffer to desired concentration range, maintaining final DMSO at the lowest compatible level (commonly ≤0.5% v/v). Include vehicle controls.
• Cell-based assay setup (general):
  • Add compound to culture media shortly before use. Validate tolerability of the vehicle. Monitor precipitation/turbidity.
• Analytical QC (recommended):
  • Verify concentration by UV/LC where possible. Re-check purity post-storage for long campaigns.

For any validated, item-specific protocols (WB, IHC, IF, FC, enzymatic formats, dosing schedules), consult the CoA/Spec Sheet or reach out to Technical Support.

Biological Roles

Item-specific biological targets or mechanisms are not provided in the product data. The following notes describe common roles for small-molecule ligands in research (general context, not claims for this item):

• Chemical probes in pathway interrogation:
  • Used to modulate biochemical pathways transiently to study signaling, feedback control, and genetic epistasis in cells or lysates.
• Reference controls in screening:
  • Employed to establish assay window, validate assay responsiveness, and benchmark potency metrics (IC50/EC50) for new series.
• Mechanistic biochemistry:
  • Facilitate kinetics, binding mode evaluation (e.g., competitive, non-competitive), and thermodynamics by ITC, SPR, DSF, or CETSA.
• Chemoproteomics readiness:
  • With appropriate tagging or photoaffinity adaptations (in-house), related ligands can be used for target deconvolution and selectivity profiling.

Cautions:

• Without confirmed target and selectivity information from the CoA/Spec Sheet or primary literature, avoid over-interpretation of phenotypes. Employ orthogonal methods (genetic knockdown/overexpression, rescue experiments) to corroborate conclusions.

Note: For definitive biological role, target specificity, or binding constants of this specific item, please consult the CoA/Spec Sheet or primary references associated with the supplied lot.

Buffer Applications

This product is a small-molecule ligand and is not itself a buffering agent. Accordingly, classical buffer system guidance (pKa, buffer capacity, recipes) does not apply.

Practical notes for use in buffered assays (general, not item-specific):

• Prepare concentrated DMSO stocks and dilute into the assay buffer with rapid mixing to avoid precipitation; keep final DMSO at the lowest percentage compatible with solubility and assay performance.
• Adsorption losses to plasticware can occur at low micromolar concentrations; precondition tips/plates with buffer containing carrier protein (e.g., minimal BSA) if consistent with assay design.
• Verify compound stability in the working buffer over the assay timeframe (e.g., 1–24 h) by LC/MS or plate-reader pre/post measurements where feasible.

Green Alternatives

This product is a discrete small-molecule research ligand rather than a process solvent or bulk reagent, so “green alternative” selection is generally not applicable in the same way as for common solvents or catalysts.

Nevertheless, sustainability considerations can be applied to its use (general guidance):

• Solvent choices for stock/preparative solutions:
  • Prefer lower-toxicity, lower-VOC options when compatible with your assays (e.g., aqueous buffers with minimal DMSO where solubility allows).
• Minimize waste:
  • Dispense micro-aliquots to avoid thaw–refreeze and disposal of expired, partially used stocks.
  • Consolidate analytical runs (e.g., UPLC instead of HPLC where appropriate) to reduce solvent consumption.
• Energy footprint:
  • Store only the required working quantities at ultra-low temperatures; keep archival material at -80°C as specified, and working solutions at higher temperatures when stability permits.

Trade-offs:

• Reducing DMSO content may improve EHS profile but risks precipitation or adsorption losses; always verify recovery and assay performance when altering solvent systems.

Pharmaceutical Uses

This item is supplied strictly for research use only and is not intended for human or veterinary use. No pharmacopeial status or clinical/formulation claims are made in the product data.

Relevant research-use contexts (general, not item-specific):

• Discovery and preclinical research:
  • As a reference ligand/tool compound in assays evaluating biochemical pathways, receptor signaling, or transporter/modulator activity.
• ADME method development:
  • Can be used as a spiking standard for exploratory permeability, solubility, microsomal stability, or protein binding assays where appropriate.
• Analytical reference:
  • For establishing chromatographic methods (retention time windows, MS transitions) in support of screening campaigns.

Exclusions:

• Not certified as an excipient or API.
• Not suitable for use in GMP manufacturing or clinical applications without further qualification and regulatory assessment.

For any intended use beyond basic research, obtain item-specific documentation (CoA/Spec Sheet) and perform internal quality assessments aligned with your QA/QC requirements.

Physical Properties

Item-specific physical constants have not been provided for this product.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: 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: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP / pKa: Not specified for this item; refer to CoA/Spec Sheet.

General laboratory expectations for small-molecule screening ligands (literature/good practice; not item-specific):

• Stock solutions are commonly prepared in anhydrous DMSO at 10–50 mM for HTS and cellular assays, then diluted into assay buffers (typical practice).
• Many drug-like ligands are sparingly soluble in water but become workable upon DMSO cosolvent addition (0.1–1% v/v in final assay).

Important:

• Do not rely on generalized expectations for method validation or safety assessments. Use the official CoA/Spec Sheet and SDS for definitive, item-specific physical property data.

Quality and Grades

• Item-specific grade: Moligand™ (Aladdin screening/ligand grade)

  • What it typically signifies (general information, not a specification):
    • Intended for research screening, target engagement studies, and medicinal chemistry workflows.
    • Supplied with identity confirmation (e.g., by cataloguing against CAS/CID) and intended for use as a small-molecule tool compound.
    • Emphasis on suitability for biochemical/cellular assays rather than bulk synthetic applications.
  • What Moligand™ does not imply by itself:
    • It is not a pharmacopoeial grade and does not imply clinical suitability.
    • No implicit claim of a particular assay purity threshold, metal content, water/peroxide levels, or UV cutoff. For any such parameters, consult the CoA/Spec Sheet.

• Appearance and purity: Not specified for this item; refer to CoA/Spec Sheet.

Best practices when working with Moligand™ items:

• Verify identity and purity fit-for-purpose prior to critical studies (e.g., by LC/MS, HPLC, or NMR as appropriate to your SOPs).
• Prepare single-use aliquots from a freshly opened vial to reduce degradation and concentration drift.
• Record lot numbers in all screening datasets to preserve traceability.

Reaction and Applications

This product is positioned as a research ligand (Moligand™) for discovery workflows rather than as a general-purpose synthetic reagent.

Applications (general research context):

• Tool compound for biochemical and cell-based assays to probe pathway responses, SAR benchmarking, and orthogonal validation alongside in-house analogs. No target or mode-of-action claims are made for this item in the product data.
• Use in reference panels/compound libraries to standardize assay performance and to establish dynamic ranges and Z′-factor in HTS.

Not typically applicable:

• It is not generally selected for promoting or catalyzing transformations (e.g., cross-coupling, oxidations). For synthetic chemistry needs, consult dedicated reagents and catalysts.

Practical guidance:

• Prepare concentrated DMSO stocks, filter if necessary (0.2 µm PTFE for organic stocks) to remove particulates prior to microvolume dispensing.
• Validate identity and purity to your lab’s acceptance criteria before quantitative pharmacology or kinetic analyses.
• Track lot numbers across experiments and maintain cold-chain integrity to minimize decomposition.

Limitations:

• Without item-specific solubility and stability data, users should conduct small-scale pilot assays to confirm compatibility with their specific buffers, cell lines, or enzyme systems.

Reaction Conditions

This section is not typically applicable. The product is not supplied as a reagent or catalyst, and no item-specific reaction condition data are provided.

General notes for handling in assay preparation (not chemical reactions):

• Stock preparation: Dissolve in anhydrous DMSO to desired concentration (e.g., 10–50 mM as laboratory practice), vortex until homogeneous; gentle warming (ambient to 37°C) can aid dissolution if compatible.
• Filtration: If particulate matter is observed, filter through a 0.2 µm PTFE syringe filter suitable for organic solvents.
• Assay dilution: Add stock to buffered assay media with mixing; confirm absence of precipitation visually and, where critical, by analytical readout.

For chemical transformation or derivatization of this molecule, develop conditions de novo after obtaining full structural details from the CoA/Spec Sheet.

Safety and Handling

Safety data specific to this item have not been provided. Always review the official SDS before use.

• GHS classification: Not specified for this item; refer to SDS.
• Signal word / hazard statements / pictograms: Not specified for this item; refer to SDS.

General laboratory safety guidance for small-molecule research ligands (not item-specific):

• PPE: Use lab coat, safety glasses, and appropriate chemical-resistant gloves. Avoid inhalation of powders and contact with skin/eyes.
• Engineering controls: Handle solids in a fume hood or ventilated enclosure, particularly during weighing and transfer.
• Avoid: Contact with oxidizers and strong acids/bases until compatibility is known. Prevent aerosolization and dust generation.
• 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. Seek medical attention as per SDS guidance.
• Spill response: For small spills, gently cover with inert absorbent and collect for disposal. Avoid raising dust; ventilate area.
• Waste disposal: Dispose according to institutional and local regulations for organic laboratory chemicals.

Storage risk notes:

• Store frozen at the temperature specified for this item (see Storage & Reconstitution). Minimize freeze–thaw by aliquoting concentrated stocks.

Disclaimer: The above guidance is general in nature and does not replace the item’s SDS.

Solvent Selection

Item-specific solubility data are not provided. The following guidance reflects common practice for small-molecule screening ligands (general, not item-specific):

• Primary solvent for stocks:
  • DMSO (anhydrous) is typically preferred for 10–50 mM stocks due to broad solvency and assay compatibility at low final percentages.
• Secondary solvents/co-solvents (case-dependent):
  • DMF, ethanol (absolute), or acetonitrile can be used where compatible with downstream assays/instruments.
• Aqueous workup/dilution:
  • Dilute DMSO stocks into buffered media with vigorous mixing to avoid precipitation; target final DMSO ≤0.5% v/v for sensitive cells/enzymes, unless your assay tolerates more.
• pH effects:
  • For ionizable ligands, solubility and binding can be pH-dependent. If applicable, conduct pre-screens of solubility across assay pH.

Comparison (general considerations):

• DMSO: maximal solvency, excellent freeze–thaw stability; can impact cell membranes at >1–2%.
• Ethanol: more volatile, higher evaporation risk in HTS plates; limited aqueous tolerance.
• ACN: low viscosity, LC-friendly; may denature proteins in biochemical assays at modest %.

Recommendation:

• Start with DMSO stocks, confirm solubility visually and by analytical injection (HPLC/UPLC) after dilution into assay conditions. Consult the item’s CoA/Spec Sheet for any specific solvent guidance if available.

Storage and Reconstitution

Item-specific storage and shipping:

• Storage conditions: Store at -80°C (as provided in product data). Keep container tightly closed in a dry, inert atmosphere. Protect from light if noted on the label.
• Shipping: Shipped on dry ice packs + cold packs to maintain cold chain.

Reconstitution guidance (general best practices; not item-specific specifications):

• Solvent: Use anhydrous DMSO to prepare concentrated stock solutions unless item documentation recommends otherwise.
• Concentration: Common laboratory stocks are 10–50 mM; choose based on anticipated assay range and solubility.
• Aliquoting: Prepare single-use aliquots (e.g., 10–50 µL) to minimize freeze–thaw cycles.
• Labeling: Record compound name, SKU, lot number, solvent, concentration, and date of preparation on each aliquot.

Stability and handling:

• Avoid multiple freeze–thaw cycles; thaw on ice or at room temperature briefly, then return unused portions to -80°C promptly.
• For working solutions (diluted in buffer), use immediately or store at 2–8°C for the shortest possible time consistent with your assay, pending your own stability verification.

Important:

• For any item-specific details such as exact solubility, stability window, hygroscopicity, or light sensitivity, consult the CoA/Spec Sheet and follow label instructions closely.

Structure and Identity

Brief overview: INCB3344 is a small-molecule research ligand supplied under Aladdin’s Moligand™ line for screening and discovery work.

• Product identifiers (item-specific):
  • CAS: 1262238-11-8
  • PubChem CID: 10008367
  • SKU: I1499135
  • Category: Small molecules and compound libraries (小分子和化合物库)
• Structure descriptors:
  • 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 description, no structure-specific claims):
  • INCB-series compounds are typically heteroatom-containing, drug-like scaffolds designed for target engagement in biochemical and cell-based assays (general medicinal chemistry context).
  • Expect the presence of aromatic systems and hydrogen-bonding functional groups typical of bioactive ligands (general literature context; not item-specific).

Notes:

• Where exact structural identifiers are required for regulatory filings or method development, consult the item’s Certificate of Analysis (CoA) or the accompanying Spec Sheet.

Synthetic Utility

As supplied, this product is intended as a bioactive ligand for screening rather than a building block or reagent for organic synthesis.

General considerations (not item-specific):

• Structural complexity:
  • Many screening ligands contain multiple functional groups and stereoelectronic features that make them less practical as synthetic intermediates.
• Limited derivatization:
  • Without a defined functional handle and known compatibility, late-stage modifications may be non-trivial.

If derivatization is pursued in research settings:

• Analytical first:
  • Confirm exact structure via CoA or independent characterization prior to planning semi-synthesis.
• Mapping liabilities:
  • Assess stability toward acids/bases, oxidants/reductants, and light/oxygen to identify viable chemistries.
• Protecting-group strategy:
  • If multiple heteroatoms are present, consider orthogonal protection to enable selective transformations.

Recommendation:

• For SAR campaigns, it is typically more efficient to acquire or synthesize designed analogs starting from simpler precursors rather than modifying a finalized ligand.

Target Specificity

No target, selectivity, or mechanism-of-action information is provided in the product data for this item. Consistent with catalog policy, target specificity details are only reported when supplied in the official documentation for the product.

Guidance (general, not item-specific):

• If you intend to use this compound as a tool for a specific target, corroborate activity with independent references and orthogonal assays.
• Document lot numbers and run positive/negative controls to ensure observed phenotypes are compound-mediated and target-relevant.

For definitive target information for this SKU/lot, please refer to the CoA/Spec Sheet or contact Technical Support with the lot number.