NSC 107512 - Moligand™, 10 mM in DMSO , CAS No.22242-89-3

CAS: 22242-89-3 Cat. No.: N1496915 Summenformel: C₁₂H₁₆N₆O₅ Molekulargewicht: 324.29 PubChem CID: 5369182

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Protected from light,Argon charged,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

NSC 107512 is a potent inhibitor of cyclin-dependent kinase 9 ( CDK9 ). NSC 107512 is a class of sangivamycin-like molecules (SLM). NSC 107512 inhibits growth and induces apoptosis of multiple myeloma tumors.

Specifications

Spezifikationen & Reinheit

Moligand™, 10 mM in DMSO

Storage

Protected from light,Argon charged,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™

Namen und Kennungen

Isomere SMILES

C1=C(C2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)N)/C(=N/O)/N

PubChem CID

5369182

Molekulargewicht

324.29

Application Protocols

No validated application protocols are provided for this specific item in the Product Data.

• General example workflow for screening compounds:

  • Stock solution: Prepare at 10–50 mM in anhydrous DMSO. Store single-use aliquots at –80°C, protected from light (per Product Data), under inert gas.
  • Plate preparation: Thaw on ice or at 4°C, brief vortex, spin down, and dispense into assay plates using acoustic or tip-based transfer. Keep exposure to ambient light minimal; use amber plates or covers.
  • Assay execution: Include vehicle controls matched for DMSO content across all wells; run a short solubility/precipitation check upon dilution.
  • Data quality: Implement duplicate or triplicate wells, Z′-factor assessment, and orthogonal counterscreens to flag interference liabilities.

• Documentation:

  • Record lot number, preparation date, and storage history for each stock aliquot to support reproducibility and data integrity.

Biological Roles

• Item-specific (from Product Data):

  • No biological mechanism, pathway, or target annotation is specified for this item.

• General context for NSC-designated small molecules:

  • NSC registry compounds span diverse chemotypes and were historically assessed in anticancer-relevant panels; however, any specific mode of action for NSC 107512 is not provided here and should not be inferred without data.
  • In modern discovery, such compounds may serve as chemical probes or starting points for SAR once a reproducible, target-relevant phenotype is observed (general practice).

• Practical recommendations (general):

  • Establish a clear MoA hypothesis through orthogonal assays (biochemical vs cell-based) and target engagement techniques (e.g., CETSA/DSF, photoaffinity or CETSA-like approaches if compatible).
  • Evaluate potential assay interference liabilities (fluorescence/absorbance overlap, redox cycling, aggregation) early, and incorporate vehicle and unrelated-target counterscreens.
  • Report concentrations as both µM and v/v solvent percentages to facilitate cross-lab reproducibility.

• Notes:

  • No endogenous biological role is claimed or implied. All uses are for research laboratory studies only.

Buffer Applications

This product is a small-molecule library member and not a buffering agent.

• Item-specific: No buffer system role is specified for this item.

• Practical notes (general):

  • When formulating assay buffers for small-molecule testing, select established systems (e.g., HEPES pH 7.2–7.6, Tris pH 7.5–8.0, phosphate pH 6.5–7.5) appropriate for your biological target. Maintain consistent ionic strength and include low detergent (0.01–0.05% Tween-20) as needed to mitigate compound aggregation.
  • Verify compound stability across the assay pH and buffer composition; some chemotypes can hydrolyze or tautomerize depending on pH and nucleophilicity of buffer components.

Green Alternatives

Because this item is a screening small molecule rather than a bulk solvent or reagent, “green alternatives” focus on greener handling of stocks and assay workflows.

• Greener solvent considerations (general):

  • Prefer minimal DMSO percentage in assays (≤0.5–1% v/v) to reduce solvent footprint and biological perturbation.
  • Where compatible, consider ethanol or aqueous co-solvent blends as alternatives for highly soluble chemotypes.
  • Use 2-MeTHF or bio-based ethanol for preparative solution-making when appropriate; avoid chlorinated solvents unless necessary.

• Operational sustainability:

  • Prepare higher-concentration master stocks to reduce total solvent volume and shipping weight.
  • Consolidate plate maps to minimize dead volume; employ low-adsorption tips and resealable foil to extend stock life.
  • Implement microscale assays (384/1536-well) to decrease reagent consumption and waste.

• Waste management:

  • Segregate organic DMSO waste from aqueous assay waste for optimized disposal.
  • Use light-protective secondary containment to extend compound viability and reduce disposal due to degradation.

• Tradeoffs (general):

  • Lower-toxicity solvents may reduce solubility margins; validate solubility and assay performance before full deployment.

Pharmaceutical Uses

No pharmaceutical or clinical use is specified or implied for this product.

• Item-specific:

  • Research Use Note: For research use only. Not for human or veterinary use, clinical diagnostics, or therapeutic applications.

• General formulation context (if used in preclinical lab studies):

  • For in vitro and ex vivo experiments, prepare DMSO stocks and dilute into compatible media with strict control of final solvent percentage.
  • For non-clinical in vivo method development, vehicle systems (e.g., PEG400/saline, Captisol, 0.5% methylcellulose/0.1% Tween-80) are commonly evaluated in research settings; any such use requires local IACUC/ethical approval and is outside the scope of this product listing. No claims are made for suitability in regulated development.

• Compliance reminder:

  • This item carries no pharmacopeial monograph status in the Product Data. For GMP or clinical applications, source appropriately qualified materials and documentation.

Physical Properties

• Item-specific (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.

• Literature/computed values (if needed for planning):

  • Boiling point, melting point, density, refractive index, logP/logD, pKa, and aqueous/organic solubility are not provided here. For this screening compound, consult CoA/Spec Sheet or authoritative databases linked via CAS 22242-89-3 or CID 5369182 (literature). Any values retrieved from external databases should be used as planning estimates only and not treated as product specifications.

• Practical notes (general):

  • For small-molecule screening compounds with unknown solubility, begin with anhydrous DMSO (literature best practice). If insoluble, consider DMF, ethanol, or co-solvent blends for stock preparation, then dilute into assay buffers keeping final organic content ≤1–2% v/v when compatible with the biology.
  • Hygroscopicity and photolability are unknown for this item; Product Data indicates protection from light and inert gas storage, suggesting precautionary handling to minimize oxidation/hydrolysis during long-term storage (general guidance).

Quality and Grades

• Item-specific (from Product Data):

  • Grade/Purity: Moligand™ (Aladdin Scientific screening/ligand quality designation).

• What Moligand™ signifies (general context):

  • Intended for discovery and screening workflows (e.g., biochemical/biophysical assays, phenotypic screens) where identity and suitability for stock preparation are paramount.
  • Emphasis on: authenticated identity against registry (e.g., CAS/CID/NSC), appropriate packaging for long-term stability (argon, light protection), and compatibility with plate-based dispensing.

• Documentation and traceability:

  • For assay-critical parameters (exact purity method/level, residual solvents, water content, stabilizers, salt form), refer to the item-specific CoA/Spec Sheet. If you require particular analytical thresholds (e.g., metal content for catalysis or UV-cutoff for chromatography), request batch documentation prior to use.

• Practical implications:

  • Screen compounds often ship as neat solids or film-in-vial for DMSO reconstitution. If UV background, fluorescent impurities, or particulates are critical to your readout, filter reconstituted stocks (0.2 µm PTFE) and verify by analytical LC/UV/MS prior to screening.
  • For orthogonal confirmation, compare activity with fresh lot or independently sourced material as good screening practice.

Reaction and Applications

This product is positioned as a screening small molecule rather than a synthetic reagent, so classic named-reaction roles are not typically applicable to its use.

• Item-specific (from Product Data):

  • Category: Small molecules and compound libraries; Research use only.

• Applications in discovery workflows (general):

  • Biochemical/biophysical assays: enzyme inhibition/activation, target engagement (e.g., DSF/Tm shift, SPR, MST) using DMSO stocks.
  • Cell-based/phenotypic assays: pilot potency and cytotoxicity windows, with stringent vehicle controls and precipitation checks.
  • Profiling/annotation: cheminformatic linkage via NSC/CID to public data; orthogonal counter-screens to flag pan-assay interference (PAINS) or redox/aggregator behaviors (literature best practice).

• Practical tips (general):

  • Include DTT/TCEP considerations: some scaffolds are thiol-reactive; run thiol-dependence controls.
  • Aggregation control: incorporate low detergent (0.01–0.05% Tween-20) and dynamic light scattering on suspect hits.
  • Redox/artifact checks: add catalase/HRP or H2O2 detection in redox-cycling-prone assays.
  • Light sensitivity: Product Data recommends protection from light; use amber vials/plates and minimize exposure during assays.

Reaction Conditions

Conventional reaction-condition guidance is not applicable because this product is offered as a screening small molecule, not as a reagent or catalyst.

• Item-specific:

  • No synthetic or catalytic application data are provided for this item.

• General best practices for assay solution preparation:

  • Stock preparation: Dissolve in anhydrous DMSO at a defined concentration (e.g., 10–50 mM), using vortexing and brief sonication. Filter through 0.2 µm PTFE if particulate is observed.
  • Working solutions: Dilute into assay buffer to the desired µM concentration, ensuring final organic solvent content is typically ≤1% v/v (optimize per assay).
  • Light and oxygen control: Prepare and dispense using amberware; minimize headspace and maintain inert atmosphere for long-term aliquots consistent with Product Data.
  • Stability checks: Confirm no time-dependent precipitation or degradation over the assay window using quick LC/UV or plate-reader pre/post reads (general practice).

Safety and Handling

• Item-specific (from Product Data):

  • Storage: Protected from light, Argon charged, Store at -80°C.
  • Shipping: Dry ice packs + Cold packs.
  • GHS/Signal word/H-statements/Pictograms: Not specified for this item; refer to SDS.

• General laboratory safety (defer to SDS as authoritative):

  • Handle within a chemical fume hood or ventilated enclosure. Avoid inhalation of dust/aerosols and skin/eye contact.
  • PPE: lab coat, safety glasses or goggles, and appropriate chemically resistant gloves (e.g., nitrile); upgrade to double-gloving when preparing concentrated DMSO stocks.
  • Incompatibilities (general): strong oxidizers/reducers, strong acids/bases, and moisture/air for oxidation-sensitive compounds. Protect from light per Product Data.
  • First aid (general): rinse skin/eyes with water for ≥15 minutes upon contact; remove contaminated clothing. If inhaled, move to fresh air. If ingested, rinse mouth; do not induce vomiting; seek medical attention. Always consult the SDS for compound-specific guidance.
  • Spill/accidental release: absorb with inert material, collect in sealed container for hazardous waste disposal. Prevent discharge to drains.
  • Fire safety: use CO2, dry chemical, or foam as appropriate. Combustion may generate CO/CO2 and unknown toxic fumes; firefighters should wear SCBA.

• Waste: dispose of solutions and solids as hazardous chemical waste according to institutional and regulatory requirements.

Solvent Selection

• Item-specific (from Product Data):

  • Specific solubility profile: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance for screening compounds:

  • Primary solvent: anhydrous DMSO is the typical first choice for library compounds due to broad solvating power and assay compatibility at ≤1–2% v/v final.
  • Secondary solvents/co-solvents: DMF, ethanol, isopropanol, acetonitrile. For water-intolerant chemotypes, prepare a concentrated DMSO stock (e.g., 10–50 mM) and dilute into assay buffer with surfactant (0.01–0.05% Tween-20) to mitigate precipitation (general practice).
  • Buffer compatibility: match pH and ionic strength of your assay; avoid phosphate with metal-requiring biophysical methods (e.g., ITC with divalent cations).

• Small comparison (general):

  • DMSO: highest solvency; may affect membrane assays at >1%.
  • Ethanol/IPA: lower polarity; useful for hydrophobic scaffolds; higher volatility.
  • Acetonitrile: miscible with water; suitable for LC makeups; can denature proteins at higher %.

• Practical tips:

  • Warm gently (room temp to 37°C) and vortex/sonicate to dissolve; avoid prolonged heating or light exposure.
  • Verify solubility visually and by a quick nephelometry/UV check after dilution to working concentration.

Storage and Reconstitution

• Item-specific (from Product Data):

  • Storage conditions: Protected from light, Argon charged, Store at -80°C.
  • Shipped in: Dry ice packs + Cold packs.

• Reconstitution (general best practice for screening compounds):

  • Solvent: Use anhydrous DMSO for initial stock preparation unless the CoA/Spec Sheet indicates otherwise. Start with 10–50 mM stock; adjust based on solubility.
  • Procedure: Equilibrate vial to room temperature in a desiccated, light-protected environment before opening to prevent condensation. Add pre-warmed DMSO, vortex, and briefly sonicate if needed. If undissolved material persists, consider incremental solvent addition or a compatible co-solvent.
  • Filtration: If necessary, pass solution through a 0.2 µm PTFE syringe filter to remove particulates.
  • Aliquoting: Dispense single-use aliquots into amber, low-bind microtubes or 96/384-well plates. Backfill headspace with inert gas (argon or nitrogen), seal, and freeze at –80°C.

• Stability and handling:

  • Minimize freeze–thaw cycles; use single-use aliquots. Limit cumulative time at ambient temperature and exposure to light during handling.
  • For long-term storage, maintain continuous –80°C conditions; re-verify integrity periodically via LC/UV/MS.

• Specifications reminder:

  • Any item-specific solubility, salt form, water content, or stabilizer information is Not specified for this item; refer to CoA/Spec Sheet.

Structure and Identity

Brief overview: NSC 107512 is an NIH/NCI Developmental Therapeutics Program (DTP) registry small molecule entry suitable for screening libraries.

• Item-specific (from Product Data):

  • SKU: N1496915
  • Product Name: NSC 107512
  • CAS: 22242-89-3
  • PubChem CID: 5369182
  • Grade: Moligand™
  • 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.

• Literature/registry context (general):

  • NSC numbers uniquely identify small molecules within the NCI DTP collection. Mapping to PubChem CID facilitates access to third-party structural records (literature).

• Structural features (descriptive, contingent on structure availability):

  • 2D structure, ring systems, and functional groups are not provided in the Product Data. Consult the CoA/Spec Sheet or the cited registry identifiers for the definitive 2D/3D representation (literature).

Synthetic Utility

This listing is for a screening compound rather than a general-purpose synthetic reagent, and item-specific functional group information is not provided.

• Item-specific:

  • Structural/reactive functional groups: Not specified for this item; refer to CoA/Spec Sheet.

• General considerations:

  • If structure is confirmed from registry data (literature), synthetic derivatization and SAR exploration may be pursued by medicinal chemists; however, this falls outside the scope of this catalog entry.
  • For route-scouting or analog synthesis, consult primary literature associated with the CAS (22242-89-3) or CID (5369182) to identify scalable syntheses, protecting-group strategies, and stability liabilities (literature).

• Practical notes for chemists (general):

  • Prior to any chemistry, verify salt form and hydration state; convert to a free base/acid if necessary for consistent stoichiometry.
  • Record NMR/LC-MS of the working lot to anchor SAR data. Where relevant, check for atropisomerism/tautomerism that could influence bioassay results.

Target Specificity

No target, pathway, or protein specificity is provided for this item.

• Item-specific:

  • Target/epitope/clone/isotype: Not applicable; this is a small molecule, not an antibody or biologic.

• General recommendation:

  • Determine target specificity empirically via orthogonal assays (biochemical potency vs. cell-based efficacy), ligand-binding biophysics (SPR/MST/ITC), chemoproteomics, or genetic validation (knockdown/knockout/rescue). Incorporate broad counter-screens to uncover off-target activity.