S-MGB-234 , CAS No.1970223-53-0

CAS: 1970223-53-0 Cat. No.: S1421155 Summenformel: C₃₀H₃₂N₈O₄ Molekulargewicht: 568.63

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

S-MGB-234 is a minor groove binder of Animal African Trypanosomiasis (AAT). S-MGB-234 displays excellent in vitro activities against the principal causative organisms of AAT; Trypanosoma congolense , and Trypanosoma vivax. S-MGB-234 does not show cross-resistance with the current diamidine agents and are not internalized via the transporters used by diamidines.

Specifications

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

Molekulargewicht

568.63

Application Protocols

No validated application protocols (e.g., bioassays, analytical methods) are provided in the Product Data for S-MGB-234.

• Item-specific testing

  • Not specified for this item; refer to internal SOPs or develop de novo methods following your platform standards.

• General protocol guidance

  • Stock preparation: Dissolve in DMSO to a defined concentration (e.g., 10–50 mM). Vortex, sonicate briefly if needed, and verify visually for clarity.
  • Assay setup: Serially dilute in DMSO, then back-dilute into assay buffer to the final solvent percentage tolerated by the assay.
  • Controls: Include vehicle controls, positive reference controls (if applicable), and orthogonal readouts to detect interference.
  • Documentation: Record lot number (SKU S1421155), concentration, and plate maps. Attach chromatograms confirming purity and identity for any reported results.

Biological Roles

No biological role, target, or pathway information is provided for S-MGB-234 in the Product Data.

• Item-specific note

  • Target/Mechanism: Not specified for this item; refer to literature or internal screening data if available.

• General guidance for library compounds

  • Treat as a research chemical with unknown biological activity until validated in your assays.
  • Use orthogonal assays and counterscreens to detect off-target effects and assay artifacts (fluorescent quenching, redox activity, colloidal aggregation).
  • Establish stability in assay media (e.g., buffer with serum or albumin) and measure protein binding when relevant to interpretation.

• Suggested characterization (general)

  • Determine solubility and precipitation behavior at working concentrations.
  • Screen for reactive functionality (e.g., PAINS alerts, Michael acceptors) once the structure is confirmed, to contextualize hits.

• Data integrity

  • Record compound lot, plate map, and stock concentration verification to maintain traceability from screen to follow-up studies.

Buffer Applications

Buffering properties are not typically applicable to unspecified small organic molecules lacking defined acid/base functional data.

• Item-specific buffer data

  • pKa values / buffer ranges: Not specified for this item; refer to CoA/Spec Sheet or literature once structure is known.

• Practical notes (general)

  • If the compound must be used in aqueous systems, employ co-solvent strategies (e.g., 0.1–1% DMSO final) and validate that no precipitation or turbidity occurs at assay pH.
  • Confirm compatibility with common buffers (PBS, HEPES, Tris) empirically by visual inspection and UV–Vis baseline stability.

Green Alternatives

Greener practices can be applied to handling and using small molecules even when specific structural data are unavailable.

• Solvent selection (general greener choices)

  • Prefer MeTHF, CPME, EtOAc, IPA, MeOH, ACN over chlorinated solvents where feasible, recognizing trade-offs in polarity and reactivity.
  • For aqueous-compatible workflows, use biobased co-solvents (e.g., 20–50% ethanol) when assay tolerance permits.

• Miniaturization and waste reduction

  • Use assay miniaturization (e.g., 384/1536-well formats) and acoustic dispensing to lower DMSO and analyte consumption.
  • Adopt micro-scale synthesis and flow chemistry for analog preparation to reduce solvent volumes.

• Energy and materials

  • Store and ship consolidated lots to reduce cold-chain impacts; plan batching of assays to minimize freeze–thaw cycles.

• Comparison highlights (general)

  • Chlorinated solvents (DCM, CHCl3): effective but less green; replace with EtOAc/MeTHF when extraction/partitioning allows.
  • DMF/DMA/NMP: powerful but problematic; try ACN/MeOH/EtOH first.

• Documentation

  • Record solvent selection rationale using a solvent selection guide (e.g., CHEM21/ACS GCI) and update when structure-specific data become available.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation use is provided for this item in the Product Data. This product is supplied strictly for research use only.

• Item-specific information

  • Formulation/excipient status: Not specified for this item; not intended for human or veterinary use.

• General research formulation guidance

  • For in vitro experiments, prepare DMSO stock solutions and dilute into the test medium with careful control of final solvent percentage.
  • For preclinical exploratory work, any vehicle development (e.g., PEG400/saline, Captisol) requires structure-informed compatibility and toxicology review; such uses are outside the scope of this product documentation.

• Compliance note

  • Not manufactured to GMP; no claims are made regarding suitability as an API or excipient.

Physical Properties

Overview: Item-specific physical constants are not provided in the Product Data. Use the CoA/Spec Sheet for authoritative values.

• Item-specific properties

  • Appearance: 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.

• Practical characterization workflow (general guidance)

  • Solubility screening: Test DMSO (analytical grade), DMF, MeOH, EtOH, acetonitrile, and aqueous buffers with co-solvent. Begin at 1–10 mg/mL, warming to 37–40 °C if needed; avoid prolonged heating.
  • Thermal behavior: Use DSC/TGA for melting/thermal events and to assess hygroscopicity or solvent of crystallization.
  • Spectroscopic profile: Record UV–Vis (200–400 nm) and, if conjugated, extend to 600–800 nm. Fluorescence screening may reveal utility in assay readouts.

• Notes

  • When preparing analytical solutions, pre-filter (0.2 µm PTFE) if insolubles persist.
  • For long-term use, establish a solubility limit curve versus temperature and solvent composition.

Quality and Grades

Item-specific quality information (grade, purity, stabilizers) is not provided in the Product Data.

• Item-specific details

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

• How to interpret grades (general guidance)

  • Screening/Library grade: Suitable for hit finding, biochemical/cellular screening; analytical CoA typically includes identity (LC–MS), purity (HPLC/UPLC), and water/volatile content where relevant.
  • Analytical/AR grade: Higher specification for trace impurities; useful for quantitative analytical reference work.
  • HPLC grade (solvents) or ≥95–98% purity (solids): Typical thresholds for robust SAR; consider repurification for critical mechanistic studies.

• Recommended incoming QC (general)

  • Verify purity by orthogonal methods (e.g., HPLC with UV and MS, and 1H NMR integration) especially prior to SAR or biological testing.
  • Check for residual solvents/water (Karl Fischer, GC) if hygroscopic or if solubility behavior is inconsistent.
  • If the compound is light/air sensitive (unknown here), consider storage under inert gas and use amber vials.

• Documentation

  • Request the latest CoA/Spec Sheet for batch-specific purity, chromatograms, and analytical methods.

Reaction and Applications

Manufacturer application notes were not provided for this item. In the absence of structural information, the following guidance covers typical uses of small molecules supplied for research and screening.

• Typical applications (general)

  • Screening libraries: Creation of assay-ready plates, primary/secondary screening, and counter-screening to determine selectivity and liability profiles.
  • Analytical reference: Calibration standards for LC–MS method development once purity and identity are confirmed.
  • Probe development: If promising activity is observed, analog design (SAR) can proceed using this compound as a seed structure.

• Practical considerations

  • Prepare concentrated stocks in DMSO (e.g., 10–50 mM) under low humidity; aliquot to minimize freeze–thaw.
  • Establish chemical stability in storage solvent (isothermal stability at −20 °C and at bench temperature over 24–72 h).
  • Track assay interference risks (fluorescence, absorbance, redox cycling, aggregation). Employ orthogonal readouts and aggregometry/Detergent controls.

• Documentation

  • Maintain chain-of-custody, weigh-in records, and spectral data linking the material to the lot/batch used in biological or chemical studies.

• Note

  • For any synthetic transformation or derivatization, structural information is required; consult the CoA/Spec Sheet.

Reaction Conditions

Specific reaction conditions for S-MGB-234 are not available in the Product Data. The following is general guidance applicable after the structure is known.

• Condition scouting (general)

  • For polar/ionic substrates, explore amide couplings (EDC/HATU), SNAr, or Buchwald–Hartwig aminations under mild bases (DIPEA/DBU) and dry solvents (DMF/THF/MeCN).
  • For aryl–aryl or aryl–vinyl linkages, consider Suzuki, Sonogashira, or Heck couplings with Pd catalysts and degassed solvents.
  • For heterocycle construction, use cyclocondensations and annulations under controlled temperatures.

• Stability checks

  • Run small-scale trials (≤0.05 mmol) to observe degradation, color change, and TLC/HPLC behavior before scaling.
  • Monitor with in situ FTIR or UPLC to capture rapid transformations.

• Workup and isolation

  • Choose greener extraction solvents (EtOAc/MTBE/MeTHF) where possible; avoid halogenated solvents unless necessary.

• Expected yields

  • Not specified for this item; consult literature once the structure/class is identified.

Safety and Handling

Safety summary: Hazard classification details are not provided in the Product Data. Always consult the product SDS for authoritative safety information before use.

• Item-specific hazard data

  • 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 precautions (research use only)

  • PPE: Lab coat, safety glasses, and appropriate chemical-resistant gloves (e.g., nitrile). Work in a certified fume hood to avoid inhalation exposure.
  • Avoid: Skin/eye contact, ingestion, and inhalation of dusts/aerosols. Use closed containers for weighing to minimize particulates.
  • Incompatibilities: Unknown; segregate from strong oxidizers/reductants and acids/bases until specific data are available.

• First-aid overview (general)

  • Inhalation: Move to fresh air; seek medical attention if symptoms persist.
  • Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; seek medical advice if irritation continues.
  • Ingestion: Rinse mouth; do not induce vomiting; obtain medical attention.

• Handling tips

  • Open quickly at ambient conditions to minimize moisture uptake; promptly reseal and return to storage temperature.
  • Use dedicated, labeled secondary containment during transport inside the facility.

• Waste disposal

  • Dispose of residues/solutions as organic chemical waste per institutional and local regulations.

Solvent Selection

Because specific solubility data are not provided, select solvents empirically based on general small-molecule behavior and intended application.

• Primary dissolution strategy (general)

  • Start with DMSO for stock solutions (e.g., 10–50 mM) for screening assays; dilute into assay buffer keeping final DMSO ≤0.5–1% v/v.
  • For synthetic workups or analytics, test MeOH, EtOH, ACN, DMF, DMA, THF, and EtOAc. Employ minimal heating (≤40 °C) and sonication as needed.

• Aqueous use

  • If aqueous delivery is needed, consider co-solvent systems (e.g., 5–20% DMSO or ACN in buffer) or prepare cyclodextrin inclusion complexes if compatible.

• Miscibility/polarity (general notes)

  • Without structure, polarity class cannot be assigned. Use a solvent polarity panel and record qualitative outcomes: clear solution, haze, or precipitate on dilution.

• Practical tips

  • Filter solutions (0.2 µm PTFE for organic media; 0.2 µm PVDF/nylon for aqueous) prior to HPLC/assay use.
  • For moisture-sensitive materials (unknown here), dry solvents and maintain inert atmosphere.

• Small comparison (general)

  • DMSO: maximal solvency, high bp, assay-compatible at low %.
  • ACN/MeOH: LC–MS friendly, volatile.
  • DMF/DMA: strong solvency; harder to remove; consider only if needed.

Storage and Reconstitution

Storage and handling recommendations based on the Product Data and general best practices for small molecules.

• Item-specific instructions

  • Storage conditions: Store at −20 °C (as provided in Product Data).
  • Shipping: Shipped in ice chest + ice pads.

• General best practices

  • Keep container tightly sealed, under dry, inert atmosphere if feasible, to limit moisture/oxygen exposure (item-specific sensitivity not provided).
  • Protect from excessive heat and repeated freeze–thaw. Prepare single-use aliquots for assay work.
  • If light sensitivity is suspected (unknown here), store in amber vials or foil-wrap containers.

• Reconstitution (general)

  • For screening: dissolve in anhydrous DMSO to prepare a concentrated stock (e.g., 10–50 mM). If insoluble, try DMF or ACN, then back-dilute with DMSO.
  • Warm gently (≤40 °C) and/or sonicate to aid dissolution; avoid prolonged heating. Filter if particulates persist.
  • Record exact solvent, concentration, and date of preparation on the vial/ELN.

• Stability notes

  • Item-specific shelf life and solution stability: Not specified for this item; refer to CoA/Spec Sheet. Conduct periodic LC–MS/HPLC checks for long-lived stocks.

• Research use

  • For research use only. Not for human or veterinary use.

Structure and Identity

Brief overview: S-MGB-234 is listed as a research small molecule in a screening/compound library. Item-specific structural identifiers are not provided in the product data.

• Item-specific identifiers (from Product Data)

  • CAS: 1970223-53-0
  • SMILES: Not specified for this item; refer to CoA/Spec Sheet.
  • InChIKey: 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.

• Structural features (general guidance)

  • No 2D/3D structural information is available in the provided data. Without SMILES/InChI or an IUPAC name, functional groups, ring systems, or stereochemistry cannot be described.
  • If you require confirmation of identity (e.g., for LC–MS, NMR, HRMS), please consult the Certificate of Analysis (CoA) or Spec Sheet for canonical structure, exact mass, and reference spectra.

• Best practices for identity verification (general)

  • LC–MS: Verify expected [M+H]+ and isotopic pattern; match retention time with supplier reference chromatogram.
  • NMR: Acquire 1H and 13C; where applicable, 2D (HSQC/HMBC/COSY) to confirm connectivities.
  • Purity check: HPLC/UPLC with photodiode array; add ELSD if chromophore is weak.

Synthetic Utility

Without structural information, specific synthetic transformations for S-MGB-234 cannot be detailed. The following points outline how such a compound might be integrated into synthetic or medicinal chemistry workflows once structure is available.

• General utility pathways

  • Reference standard: Use as a comparator during synthesis of analogs; develop LC–MS/UPLC methods that resolve the parent and potential isomers.
  • Retrosynthetic planning: After elucidating functional groups, identify linchpin disconnections (e.g., amide couplings, cross-couplings, heteroaryl formations) to enable analog synthesis for SAR.
  • Derivatization: If amenable, introduce handles (e.g., halogens, boronates, azides/alkynes) for click chemistry or bioconjugation to probes.

• Analytical considerations

  • Generate a spectral library (1H/13C NMR, HRMS, IR, UV–Vis) to guide impurity profiling and to support scalability assessments.

• Purification

  • Establish flash/prep-HPLC protocols. If non-UV-active, consider ELSD/CAD detection.

• Note

  • Consult the CoA/Spec Sheet for any functional group warnings (e.g., acid/oxidant sensitivity) before planning reactions.

Target Specificity

Target or binding specificity data are not provided in the Product Data for S-MGB-234.

• Item-specific details

  • Target/Pathway/Enzyme/Receptor: Not specified for this item; refer to project-specific screening results.

• General guidance

  • Validate any observed activity using orthogonal assays and dose–response evaluation with independent stock solutions.
  • Evaluate selectivity against close homologs and off-target panels to contextualize hits.