VTP50469 - Moligand™, 10 mM in DMSO , CAS No.2169916-18-9

CAS: 2169916-18-9 Cat. No.: V1494825 分子式: C₃₂H₄₇FN₆O₄S 分子量: 630.82 PubChem CID: 132212900

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

VTP50469 is a potent, highly selective and orally active Menin-MLL interaction inhibitor with a K i of 104 pM. VTP50469 has potently anti-leukemia activity .

Specifications

仕様と純度

Moligand™, 10 mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

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等級

Moligand™

名前と識別子

• PubChem CID: 132212900
• 分子量: 630.82

Application Protocols

Item-specific facts

• No validated application protocols, assay types, or recommended concentrations are provided for this SKU.

General protocol framework for small-molecule screening (literature/general)

• Stock preparation: Dissolve the compound in anhydrous DMSO to 10–50 mM. Vortex and, if needed, sonicate briefly. Record exact concentration by weight/volume and, where possible, verify by UV or LC–MS.
• Working dilutions: Prepare serial dilutions in DMSO, then dilute into assay buffer to achieve desired final concentrations with constant vehicle percentage (typically 0.1–1% DMSO).
• Controls: Include vehicle-only controls, positive/negative control ligands, and, for fluorescence assays, inner-filter effect controls.
• Plate handling: Use low-binding polypropylene plates and tips; minimize exposure to ambient humidity to prevent DMSO uptake of water.
• Data quality: Monitor Z′-factor, signal-to-background, and coefficient of variation; investigate anomalies for compound precipitation or adsorption.
• Stability checks: Assess bench-top, freeze–thaw, and autosampler stability to set handling limits.

Note: All parameters must be optimized for your specific assay system; the above is general guidance only.

Biological Roles

Item-specific facts

• No target, pathway, or biological role information is provided for this SKU. It is designated as a Moligand™ small-molecule library compound for research use only.

General guidance for small-molecule ligands in research (literature/general)

• Potential roles explored in discovery include: modulation of enzyme activity, alteration of protein–protein interactions, receptor agonism/antagonism, or pathway perturbation for phenotypic profiling.
• Without a confirmed structure and target annotation, all biological inferences must be established empirically. Recommended steps:
  • Primary screening to identify activity windows and cytotoxicity thresholds (e.g., CellTiter-Glo, resazurin assays) across relevant cell lines.
  • Secondary assays to confirm mechanism (e.g., enzyme kinetics, CETSA/NanoBRET, reporter assays) and rule out assay interference (fluorescence quenching, redox cycling, aggregation).
  • Evaluate off-target liabilities using counter-panels (e.g., broad kinase panels, safety panel enzymes) once a putative target class is suspected.
• Data integrity: Record lot number and plate map positions; activity can be confounded by degradation or mis-annotation in compound libraries without rigorous QC.
• No medical or clinical claims are made or implied for this product.

Buffer Applications

Not typically applicable

• This SKU is a small-molecule screening ligand, not a buffering agent. No pKa or buffering range is provided.

Practical notes for assay buffers (general)

• When diluting DMSO stocks into assay buffers, maintain consistent final DMSO percentage across all wells/conditions to avoid vehicle effects.
• If precipitation occurs on dilution, consider adding 0.01–0.1% nonionic surfactant (if compatible) or adjusting ionic strength/pH within the assay’s permissible range.
• Filter working solutions through 0.2 µm membranes to remove particulates and reduce false negatives due to compound sequestration.

Green Alternatives

Context

• As a discovery ligand supplied for screening, this SKU is not a process solvent or commodity reagent where greener substitutions are typically evaluated.

General green chemistry considerations for ligand handling (literature/general)

• Solvent choices: Prefer DMSO/water systems for assay stocks when feasible. If using chlorinated solvents for analytics (e.g., DCM for sample transfer), minimize volumes and capture waste appropriately.
• Miniaturization: Conduct screening in low-volume plates (e.g., 384/1536-well) to reduce solvent and compound consumption.
• Energy: Store consolidated library plates at −20 to −80°C to reduce freeze–thaw cycles and waste due to degradation.
• Waste reduction: Use acoustic dispensing or pin tools to limit DMSO usage and plastic consumables; implement plate maps that minimize dead volumes.

Comparison (general, not item-specific)

• DMSO vs DMF/NMP: DMSO is generally preferred for bioassays due to lower toxicity profile and better aqueous compatibility; DMF/NMP offer strong solvency but have higher worker exposure concerns—use only when necessary and with additional controls.
• Acetonitrile vs methanol for analytics: ACN often provides better chromatographic performance and is less toxic than methanol in some contexts; however, secure sustainable sourcing and recycle when possible.

Pharmaceutical Uses

Item-specific facts

• No pharmacopeial status, excipient role, or formulation information is provided for this SKU. It is supplied strictly for research use only.

General notes (literature/general; not item-specific)

• Discovery ligands may be used as reference materials or tool compounds in preclinical research, method development, and target validation studies.
• For any consideration as an analytical standard, request quantitative purity, water content, residual solvent profile, and an assigned mass balance from the lot-specific CoA.
• If used to develop bioanalytical methods (e.g., LC–MS/MS), prepare stable-labeled internal standards where available; otherwise, verify stability in autosampler conditions and matrix.
• No therapeutic, diagnostic, or clinical application is claimed or supported for this product.

Physical Properties

Item-specific facts (from Product Data)

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

Not specified for this item; refer to CoA/Spec Sheet

• Melting point (MP)
• Boiling point (BP)
• Density
• Refractive index
• Aqueous/organic solubility
• LogP/logD, pKa values

General/literature guidance for small-molecule screening ligands (not item-specific)

• Many discovery ligands are supplied as amorphous solids or crystalline powders, typically stored at −80°C to preserve integrity and minimize degradation and sublimation.
• Solubility for HTS/HCS workflows is commonly achieved in anhydrous DMSO at 10–50 mM stock concentration; working dilutions are then prepared into assay buffers with final DMSO ≤0.1–1% v/v depending on assay tolerance.
• If solid form is hygroscopic, allow vial to equilibrate to room temperature in a desiccator before opening to prevent moisture condensation.
• For unknown ionization properties, a practical solubility screen spans: DMSO, DMF, ethanol, acetonitrile, PBS with 0.5–1% DMSO, and pH-adjusted buffers (pH 5.5–8.0) to identify workable vehicles.
• Record exact solvent lot and temperature when determining kinetic vs. equilibrium solubility; many ligands exhibit pronounced supersaturation behavior.

Quality and Grades

Item-specific facts (from Product Data)

• Grade: Moligand™ (screening/ligand grade for small-molecule libraries).
• Purity specification, stabilizers, metals/solvent residues, UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.

What Moligand™ typically implies (general explanation; not a specification)

• Intended for discovery biology and chemical probe screening, where high chemical identity, suitable purity, and consistent performance in biochemical/cell-based assays are required.
• Lots are commonly qualified by LC/UPLC purity and MS identity; some programs include NMR confirmation and water/residual solvent content by KF/GC. Always verify against the lot-specific CoA.

Practical guidance for this SKU

• If your workflow is HTS/HCS, request the latest CoA to confirm: analytical method used (e.g., UPLC-UV/ELSD/MS), purity threshold, and acceptance criteria for related substances.
• If LC–MS analytics for your assay operate at low UV wavelengths, ask for an absorbance profile to anticipate background.
• For structure-activity relationship (SAR) studies, confirm batch-to-batch consistency by retaining a reference chromatogram and exact mass check.
• If your application is quantitative (e.g., calibration standards), ensure a quantitative assay-grade certificate is available; otherwise, treat this as qualitative screening-grade material.

Reaction and Applications

Applicability to this SKU

• This product is supplied as a small-molecule screening ligand from a compound library, intended for biochemical or cell-based assay applications, not as a synthetic reagent. No manufacturer reaction-use claims are provided.

Guidance for research applications (general; not item-specific)

• Typical use cases: target engagement studies (e.g., enzyme inhibition/activation, PPI modulation), phenotypic screening, chemical probe benchmarking, and structure–activity relationship (SAR) expansion.
• Assay design tips:
  • Establish a DMSO tolerance curve for your assay matrix; many systems tolerate 0.1–1% v/v.
  • Verify solubility at top test concentration using visual inspection and post-assay LC–MS to detect precipitation or adsorption artifacts.
  • Include counter-screens (e.g., detergent sensitivity, redox cycling controls) to identify colloidal aggregators or PAINS-like behaviors.
  • Use serial dilution in polypropylene to reduce adsorption losses; confirm concentration by UV or LC–MS where possible.
• Orthogonal validation: Combine biochemical potency with cellular target modulation readouts (e.g., CETSA, NanoBRET target engagement) to confirm on-target effects, when applicable to your biology.

Important note

• If you intend to use this compound in chemical synthesis, treat it as an unvalidated substrate/reagent. No reactivity or functional group data are provided for this SKU; consult the CoA or determine structure first.

Reaction Conditions

Not applicable to intended use

• No reaction or transformation conditions are provided. This SKU is not sold as a reagent or catalyst, and there is no manufacturer claim for use in chemical synthesis.

General note (if structure later becomes available)

• Establish compatibility windows by testing stability against common laboratory conditions: aqueous acid/base, oxidative and reductive environments, and thermal/light stress. Use LC–MS to monitor degradation pathways before attempting any derivatization.

Safety and Handling

Item-specific facts (from Product Data)

• GHS classification, signal word, pictograms, H-statements: Not specified for this item; refer to SDS.
• Storage: Store at −80°C.
• Shipped: On dry ice packs + cold packs.
• Research Use: For research use only.

General safety guidance (not item-specific; defer to SDS for authoritative data)

• Handle all unknown small-molecule ligands as potentially hazardous. Avoid inhalation, ingestion, and skin/eye contact.
• Recommended PPE: lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., disposable nitrile). Work in a certified chemical fume hood or ventilated enclosure when weighing or preparing stock solutions.
• Minimize DMSO-mediated dermal exposure; DMSO can enhance transdermal transport of solutes.
• Incompatibilities: Avoid strong oxidizers and strong acids/bases until compatibility is known. Protect from light and moisture as precautionary measures for heteroatom-rich drug-like chemotypes.
• First aid (general): In case of skin contact, wash with soap and water; for eye exposure, rinse cautiously with water for several minutes and seek medical attention. If inhaled, move to fresh air; if ingested, rinse mouth—do not induce vomiting—seek medical advice. Provide SDS to responders.
• Waste: Dispose of solutions and contaminated materials as organic hazardous waste per institutional and regulatory requirements.

Solvent Selection

Item-specific facts (from Product Data)

• No solubility or polarity parameters are provided for this SKU.

General solvent guidance for screening ligands (literature/general)

• Primary solvent: Anhydrous DMSO is the default for preparing concentrated stocks (commonly 10–50 mM), thanks to broad solvency for drug-like scaffolds.
• Secondary solvents when DMSO is insufficient or undesirable: DMF, NMP, ethanol, methanol, and acetonitrile. For biological assays, ethanol or acetonitrile co-solvent levels must be validated for cell/target tolerance.
• Aqueous compatibility: Many ligands precipitate upon dilution into aqueous buffers. To mitigate, pre-dilute stepwise (e.g., 100% DMSO → 10% → 1% → assay buffer) with vigorous mixing, or include solubilizing excipients (0.01–0.1% nonionic surfactant like Tween-20 or Pluronic F-68) if assay-compatible.
• pH effects: If the compound is ionizable (unknown here), solubility may increase at pH where the dominant species is charged. Evaluate solubility across pH 5.5–8.0 if precipitation is observed.
• Filtration: Use low-protein-binding 0.2 µm PTFE or PES syringe filters to remove particulates from working solutions; confirm that the compound does not adsorb to the membrane by recovery checks.
• Light sensitivity: Protect from light during dissolution and storage until photostability is known.

Storage and Reconstitution

Item-specific facts (from Product Data)

• Storage conditions: Store at −80°C.
• Shipping: Dry ice packs + cold packs.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Reconstitution solvent and concentration: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/general)

• Upon receipt, keep the container at −80°C. Before opening, allow the vial to warm to room temperature inside a desiccator to avoid moisture condensation if the material is hygroscopic.
• For initial dissolution, use anhydrous DMSO unless supplier documentation specifies otherwise. Typical master stocks are 10–50 mM. Mix thoroughly; if undissolved solids remain, consider brief sonication or gentle heating (≤37°C) and reconfirm integrity by LC–MS.
• Aliquoting: Immediately split into single-use aliquots (e.g., 10–50 µL) in low-binding tubes or 96/384-well plates to minimize freeze–thaw cycles.
• Freeze–thaw: Avoid repeated cycles. If unavoidable, limit to ≤3 and monitor for potency loss or precipitation.
• Light/moisture: Protect from light and humidity until photostability and hygroscopicity are known.
• Stability documentation: Establish an internal stability profile (bench, refrigerated autosampler, and frozen) and record lot/aliquot IDs for traceability.

Structure and Identity

Item-specific facts (from Product Data)

• Product name: VTP50469 (SKU: V1494825)
• CAS: 2169916-18-9
• Grade: Moligand™ (screening/ligand grade)
• Category: 全部 / 可售 / 小分子和化合物库
• 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

• Item-specific structural features cannot be detailed because no structure (SMILES/InChI) is provided for this SKU. Refer to the CoA/Spec Sheet for definitive identity data.

General guidance for identity confirmation (literature/general)

• For small-molecule screening ligands, identity is typically verified by a combination of high-resolution MS, 1H/13C NMR, and HPLC/UPLC purity profiling.
• If a literature structure for a similarly named research ligand exists, confirm exact match to this CAS and SKU before using any third-party identifiers. Nomenclature collisions are common across discovery programs.
• Recommended orthogonal checks: compare supplier lot-specific CoA against internal LC–MS and NMR; confirm logP/cLogP and exact mass where available; retain sample aliquots for reference.

Synthetic Utility

Applicability to this SKU

• Not typically applicable. This product is offered as a screening ligand from a compound library rather than a building block or reagent.

General guidance if synthetic use is contemplated (not item-specific)

• Do not plan transformations without verified structural information (SMILES/InChI) and functional group analysis.
• If the structure becomes available and contains common handles (e.g., aryl halides, amines, carboxylates), standard cross-couplings (Suzuki–Miyaura, Buchwald–Hartwig), amide couplings, or reductive aminations may be feasible. Confirm compatibility with any protecting groups or labile motifs.
• Prior to scale-up, perform micro-scale scouting to assess chemoselectivity and stability (e.g., sensitivity to strong base, oxidants, or acidic conditions).
• Analytical tracking: LC–MS with a short gradient provides rapid feedback on conversion and byproducts for unknown scaffolds.

Target Specificity

Item-specific facts

• Target, binding site/epitope, and selectivity profile: Not specified for this item; refer to CoA/Spec Sheet or associated application notes if available.

General guidance (literature/general)

• To characterize specificity of an unannotated ligand:
  • Use broad profiling (e.g., thermal proteome profiling, chemoproteomics, or panel assays relevant to the hypothesized target class).
  • Incorporate orthogonal assays to confirm on-target activity and detect off-targets (e.g., counterscreens, mutant controls, or competition with reference ligands).
  • Determine basic selectivity metrics (e.g., fold-selectivity over close homologs, Hill slope behavior, time-dependence suggesting covalency/irreversibility).
• Maintain rigorous documentation of lot and plate position to trace any discrepancies in activity.