YS-370 - ≥98% , CAS No.2470908-79-1

CAS: 2470908-79-1 Cat. No.: Y646618 Formule: C₃₇H₃₅BrN₄O₃ Poids moléculaire: 663.60

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

YS-370 (compound 44) is a potent, high selective, and orally active inhibitor of P-glycoprotein ( P-gp ). YS-370 stimulates the P-gp ATPase activity and has moderate inhibition against CYP3A4. YS-370 effectively reverses multidrug resistance (MDR) to paclitaxel and colchicine in SW620/AD300 and HEK293T-ABCB1 cells. YS-370 in combination with paclitaxel achieves much stronger antitumor activity.

Form:Solid

Specifications

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

YS-370 (compound 44) is a potent, high selective, and orally active inhibitor of P-glycoprotein ( P-gp ). YS-370 stimulates the P-gp ATPase activity and has moderate inhibition against CYP3A4. YS-370 effectively reverses multidrug resistance (MDR) to pacl

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: COC1=CC2=NC=NC(C3=C(C4=CC=CC=C4)N(CC5=CC=CC=C5Br)C6=C3C=CC=C6)=C2C=C1OCCCN7CCOCC7
• Poids moléculaire: 663.60

Propriétés chimiques et physiques

• Solubilité: DMSO : 8.33 mg/mL (12.55 mM; ultrasonic and warming and heat to 80°C)

Application Protocols

No tested applications or recommended dilutions are provided for this item. This listing is a small molecule for research use rather than an antibody or kit.

General protocol framework for small-molecule screening

• Stock preparation: Dissolve in anhydrous DMSO to 10–50 mM; vortex, sonicate briefly, and filter if needed through 0.2 µm PTFE. Aliquot into single-use vials and store at −20°C.
• Working solutions: Dilute into assay buffer to the desired concentration, keeping final DMSO ≤0.1–1% as assay allows. Include vehicle controls matched for DMSO content.
• QC before use: Confirm purity by HPLC and mass by LC–MS; check for precipitation after dilution by visual inspection and, if needed, dynamic light scattering.
• Stability: Minimize light exposure and avoid repeated freeze–thaw cycles. Conduct a short stability pilot (e.g., 24–72 h at 4°C and room temperature in assay buffer) to inform assay timelines.

Biological Roles

Not applicable to this specific listing without a disclosed structure or target. No biological function, pathway involvement, or mechanism is provided in the Product Data.

General notes for researchers

• If YS-370 is intended as a biochemical probe, obtain or request the structure and target profile to interpret results responsibly (off-target risks, aggregation, redox cycling, PAINS features).
• Prior to biological testing:
  • Verify purity and identity by LC–MS and NMR to avoid activity artifacts.
  • Determine solubility limits and aggregation propensity (e.g., DLS or detergent sensitivity) to mitigate nonspecific inhibition.
  • Conduct counter-screens for redox activity (HRP/Amplex assays) and metal chelation if heteroatom-rich motifs are suspected.
• Report concentrations as free (unbound) where feasible, considering serum protein binding in cell-based assays.

All uses are for research only; no medical or clinical claims are made or implied.

Buffer Applications

This product is not a buffering reagent, and no acid/base parameters are provided. Therefore, buffer formulation guidance is not applicable to YS-370.

General lab note

• When preparing assay solutions, select a buffer system appropriate to the biological target (e.g., HEPES, PBS, Tris) and confirm compound stability across the chosen pH range. Determine maximum tolerated co-solvent (e.g., 0.1–1% DMSO) empirically for your assay.

Green Alternatives

Because the structure and use-case of YS-370 are unspecified, green chemistry guidance focuses on solvent and process choices rather than the molecule itself.

• Preferred solvents hierarchy (general, per CHEM21/ACS GCI)

  • Favor water, ethanol, isopropanol, ethyl acetate, 2-MeTHF, CPME, propylene carbonate when compatible with the chemistry/assay.
  • Avoid or minimize DMF, NMP, dichloromethane, chloroform, and hexane; where necessary, implement exposure controls and solvent recycling.

• Practical substitutions (general)

  • Replace THF with 2-MeTHF or CPME in moisture-tolerant reactions; benefits include lower peroxide formation tendency (vs THF/ether) and improved safety profile. Verify performance.
  • For extractions, consider EtOAc or MTBE instead of DCM when partitioning allows.
  • For chromatography, use heptane/EtOAc gradients rather than hexane/DCM where feasible; recycle solvents.

• Energy and waste minimization

  • Run reactions at ambient temperature/pressure where possible; apply flow chemistry or microwave only when it reduces time and solvent.
  • Right-size reaction scale and purification to cut silica and solvent use.

• Comparison snapshot (general)

  • DMSO vs DMF: DMSO is often less hazardous and more biodegradable; choose DMSO for stocks. For coupling chemistry, consider green amide coupling reagents and safer solvents (e.g., EtOAc/2-MeTHF) if substrate-soluble.

• Documentation

  • Capture solvent choice rationale and EHS considerations in your ELN to support greener alternatives assessment.

Pharmaceutical Uses

No excipient role, pharmacopeial status, or formulation purpose is specified for this item. YS-370 is provided strictly for research use only.

General guidance (when transitioning small molecules into pre-formulation research)

• If future work requires formulation screening, begin with:
  • Solubility assessment in biorelevant media (FaSSIF/FeSSIF), simple buffers, and co-solvent systems.
  • Salt/solid-form screens if ionizable; characterize polymorphism by DSC/PXRD.
  • Stability studies (pH 2–10, oxidative, photostability) to map degradation pathways.
• Note: These considerations are provided as general information and do not imply any clinical application.

Physical Properties

Item-specific properties

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Melting/boiling point, density, refractive index, pKa, logP/logD, UV-Vis λmax: Not specified for this item; refer to CoA/Spec Sheet.

Literature/computed values

• Not provided because the chemical structure is not available. If structural data become available, typical calculated descriptors (cLogP, TPSA, HBD/HBA counts) can be estimated using cheminformatics tools (e.g., RDKit, ALOGPS) and clearly labeled as computed.

General guidance for unknown small molecules

• Solubility screening (practical):
  • Start with DMSO at 10–50 mM stock; if undissolved, warm to 37–40°C and sonicate briefly.
  • If DMSO-incompatible assays are anticipated, evaluate MeOH, EtOH, acetonitrile, or 1:1 co-solvent/water with incremental co-solvent titration.
  • For basic compounds, dissolve in minimal DMSO or MeOH, then dilute into buffered aqueous media containing 0.1–1% co-solvent; for acids, consider basification (≤10 mM NaOH) to aid dissolution for analytical purposes.
• Solid-state behavior: Absent a melting point, assume potential amorphous/crystalline polymorphism; verify by DSC and PXRD if critical.
• Spectroscopy: If chromophores are suspected, scan 200–400 nm UV–Vis to set detector wavelengths for HPLC; otherwise use ELSD or MS detection.

Quality and Grades

Item-specific status

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

Guidance on interpreting common grades (general information)

• Screening library/medchem grade: Typically provided at ≥90–95% purity (HPLC/UPLC) suitable for biochemical screening and SAR. UV cutoff and trace metal limits are usually not specified unless needed for specific assays.
• Analytical Reagent (AR) / ACS / HPLC grade: Defined impurity limits and, for HPLC grade, low UV absorbance background for chromatographic use. These may or may not apply here; confirm on CoA.

What to look for on the CoA/Spec Sheet

• Assay/purity method and conditions (e.g., HPLC at specific λ, gradient, and reference standard).
• Residual solvents and water content (KF). If not provided, determine in-house if critical to your application.
• Identity confirmation (1H NMR, MS; sometimes 13C NMR/HRMS).
• Appearance and lot-specific storage notes (e.g., hygroscopic, photosensitive).

Practical recommendations

• For quantitative biology or sensitive analytics, verify purity by orthogonal methods (HPLC-UV and LC–MS). If solid, check residual water by KF; if oil, confirm by 1H NMR integration.
• If grade is unspecified and the compound will enter GLP/GMP-adjacent workflows, implement incoming QC: identification (LC–MS), purity (HPLC), and potency assignment by mass balance or qNMR.
• Record traceability: lot number, receipt condition (frozen shipment), and storage at −20°C upon arrival.

Reaction and Applications

Applicability note: Specific reactivity and named applications require knowledge of functional groups, which is not available for YS-370. The points below outline how such small molecules are commonly utilized in research contexts.

• Discovery and screening (general)
  • Use as a test article in biochemical or cellular assays after preparing calibrated DMSO stocks and verifying purity by HPLC/LC–MS.
  • Build structure–activity relationships (SAR) if analogs of YS-370 are available; track lot-specific purity and activity to avoid confounding results.
• Analytical development
  • Establish LC–MS methods (ESI±) and stability-indicating HPLC conditions. Conduct short-term bench-top, refrigerated, and freeze–thaw stability studies in assay buffer.
• Synthetic follow-up (if structure becomes available)
  • Map liabilities (hydrolysis, oxidation, photolysis) via stress testing: pH 2/7/10 at 40–60°C; peroxide challenge (0.1% H2O2) if sulfur/aromatic amines are present.
  • Plan late-stage diversification (e.g., SuFEx, C–H functionalization, cross-coupling) only once coupling handles (halides, Bpin, boronic acids, pseudohalides) are confirmed.
• Practical tips
  • Dry handling: Work under inert atmosphere for air- or moisture-sensitive motifs (e.g., acid chlorides, boronates, phosphines). Without structure disclosure, err on the side of dry technique until stability is confirmed.
  • Impurity control: Track degradants by LC–HRMS; archive spectral libraries to support data integrity across campaigns.

Reaction Conditions

Item-specific reaction conditions are not applicable because the functional groups of YS-370 are not provided.

General guidance (literature-style, conditional on functional groups)

• Cross-coupling (if aryl/alkenyl halide or boronate present)
  • Solvents: 2-MeTHF, CPME, toluene, dioxane, or EtOH/H2O mixtures.
  • Catalysts/bases: Pd(PPh3)4 or Pd-PEPPSI with K2CO3/K3PO4/Cs2CO3; 40–110°C, 1–16 h.
• Amide bond formation (if COOH/amine present)
  • Reagents: CDI, EDCI/Oxyma, or green alternatives (T3P in EtOAc). Solvents: EtOAc/MeCN/2-MeTHF. 0–40°C, 0.5–12 h.
• Reductive amination (if carbonyl + amine)
  • Reductants: NaBH3CN, NaBH(OAc)3, or H2/Pd-C. Solvents: MeOH/EtOH/THF. pH 5–7 acetate buffer for selectivity.
• Hydrogenation (if reducible unsaturation)
  • H2 (1–5 bar) over Pd/C, PtO2, or Raney Ni; solvents EtOH/EtOAc/AcOH; ambient–50°C.
• Photoredox (if radical handles)
  • Ir(ppy)3 or organic photocatalysts, blue LEDs, MeCN/DMF/MeOH, rt, 1–24 h.

These are typical literature conditions and must be adapted to the actual structure once disclosed.

Safety and Handling

Item-specific safety data

• Signal word: Not specified for this item; refer to SDS.
• GHS hazard statements/classification/pictograms: Not specified for this item; refer to SDS.
• Research use: For research use only (Product Data).
• Storage: Store at −20°C (Product Data).
• Shipping: Ice chest + ice pads (Product Data).

General laboratory precautions for small molecules of unknown hazard

• Treat as potentially harmful. Avoid inhalation, ingestion, and skin/eye contact.
• PPE: Lab coat, safety glasses or splash goggles, and appropriate chemically resistant gloves (e.g., nitrile). Use additional protection if handling powders or volatile solvents (particulate mask or work in a fume hood).
• Engineering controls: Handle inside a certified chemical fume hood. Avoid open handling that can generate dust/aerosols.
• Incompatibilities (general): Strong oxidizers/reducers, strong acids/bases, and reactive acylating/alkylating agents until specific compatibility is known. Keep away from ignition sources if solvent is present.
• First aid overview (consult SDS for authoritative instructions):
  • Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; seek medical attention if irritation persists.
  • Inhalation: Move to fresh air; seek medical attention if symptoms occur.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
• Spill/accident response: Contain with inert absorbent, collect into a suitable waste container, and decontaminate area. Avoid raising dust.
• Waste: Dispose as organic laboratory chemical waste under institutional and local regulations.
• Special risks: If the compound is an amine, thiol, or aldehyde, note odor and potential air sensitivity; if it is an ether/enolizable solvent, assess peroxide risk. Verify with SDS/CoA when available.

Solvent Selection

Applicability note: Specific solvent preferences depend on the compound’s structure, which is not provided for this item. The following is general guidance for dissolving and handling small molecules in discovery workflows.

• Primary stock solvent
  • DMSO is the default for screening compounds; attempt 10–50 mM stocks. Warm to 37–40°C and sonicate if needed. Filter (0.2 µm PTFE) for particulate removal when appropriate.
• Alternative solvents (when DMSO is unsuitable)
  • Polar protic: MeOH, EtOH (good for many heteroaromatics and salts; watch evaporation rates).
  • Polar aprotic: Acetonitrile, DMF, NMP (enhanced solubilization of polar/ionic species; consider toxicity and viscosity).
  • Less polar: EtOAc, THF, MTBE, toluene, hexanes for nonpolar scaffolds (as reaction media rather than assay stocks).
• Aqueous work
  • Prepare aqueous dilutions from DMSO stocks; keep final DMSO ≤0.1–1% for biochemical assays. Use solubilizing excipients (0.01–0.1% Tween-80 or Pluronic F-127) only if compatible with your assay.
  • For ionizable compounds, adjust pH: weak bases dissolve better in slightly acidic media; acids in slightly basic media. Confirm stability versus pH.
• Selection trade-offs
  • DMSO offers broad solubility and stability but can affect some enzyme and cell assays; ACN is LC–MS friendly but less broadly solvating; MeOH/EtOH are volatile and can perturb membranes.
• Storage solvent choice
  • For long-term aliquots at −20°C, dry, anhydrous DMSO minimizes hydrolysis for many scaffolds; avoid repeated freeze–thaw by single-use aliquoting.

Storage and Reconstitution

Item-specific instructions (from Product Data)

• Storage conditions: Store at −20°C.
• Shipping: Ice chest + ice pads.
• Research use only.

General handling and reconstitution guidance for small molecules

• Upon receipt: Inspect packaging and verify the container remained cold. Record lot and receipt date. Allow vial to equilibrate to room temperature in a desiccator before opening to prevent moisture condensation.
• Solid materials: Prepare concentrated stocks in anhydrous DMSO (typical 10–50 mM). If aqueous solubility is required, prepare DMSO stocks first, then dilute into buffer with gentle mixing.
• Oils or low-melting solids: Warm gently (25–40°C) to liquefy; use positive displacement pipettes for accurate aliquoting.
• Aliquoting: Prepare single-use aliquots to avoid freeze–thaw. Store aliquots tightly sealed under inert gas if the compound is air/moisture sensitive (if unknown, this precaution is advisable).
• Light and moisture: In the absence of specific data, protect from light and humidity (amber vials, desiccant) to minimize degradation.
• Stability checks: If the compound will be stored for >6 months, consider periodic re-testing (HPLC/LC–MS) to confirm integrity.

If any lot-specific instructions on the CoA differ from the above general guidance, follow the CoA as the authoritative source.

Structure and Identity

Brief overview: This listing (YS-370, SKU Y646618) is part of a small-molecule screening collection. Detailed structure has not been disclosed in the Product Data.

• Item-specific facts (from Product Data)

  • SKU: Y646618
  • Product Name: YS-370
  • CAS: 2470908-79-1
  • 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 guidance)

  • Without a molecular structure, specific functional groups, ring systems, stereochemistry, or heteroatom content cannot be stated for this item.
  • If you possess the CoA/structure, document: heteroatoms (N/O/S/halogens), aromatic vs aliphatic content, ionizable centers (acid/base), and stereocenters; these dictate solubility, stability, and handling.

• Practical identity checks (general laboratory practice)

  • If structure and mass are available, confirm identity by LC–MS (ESI±), 1H/13C NMR, and HRMS where applicable.
  • Use HPLC/UPLC purity profiling with diode array detection (DAD) to capture UV spectra and potential impurities.
  • For solid vs oil determination, record appearance, melting onset (if crystalline), and hygroscopicity after equilibration under ambient RH.

• Documentation note

  • For regulated or GLP studies, retain vendor CoA and any in-house characterization datasets mapped to the CAS 2470908-79-1.

Synthetic Utility

Without a disclosed structure or functional groups for YS-370, specific synthetic transformations cannot be recommended.

General considerations if structure becomes available

• Identify functional handles: halides/pseudohalides, boronates/boronic acids, alkenes/alkynes, carbonyls (aldehyde/ketone/acid/ester/amides), amines, alcohols, thiols.
• Common diversification tactics:
  • Cross-coupling: Suzuki–Miyaura, Buchwald–Hartwig, Sonogashira, Negishi for aryl/alkenyl frameworks.
  • C(sp3) functionalization: Photoredox or nickel-catalyzed cross-couplings from redox-active esters or halides.
  • Late-stage oxidation/reduction: Chemoselective ketone formation, benzylic oxidations, transfer hydrogenations.
  • Heteroatom installation: Mitsunobu (with caution/alternatives), nucleophilic substitutions, sulfonylation/sulfinylation, urea/amide couplings.
• Protecting-group strategy: Choose minimal PGs; consider green alternatives (carbonate-based protections) and telescoped sequences.
• Analytics during synthesis: Use LC–MS to track conversions; qNMR for assay of isolated intermediates; chiral HPLC if stereocenters are present.

Target Specificity

No target, epitope, or binding specificity information is provided for YS-370. This product is not an antibody or biological; target specificity is not applicable.

If YS-370 is used as a putative modulator in discovery assays, establish target engagement using orthogonal methods (e.g., thermal shift assays, SPR/ITC, CETSA, activity-based assays) and include appropriate negative controls.