TS-021 free base - Moligand™, 10 mM in DMSO , CAS No.625110-37-4

CAS: 625110-37-4 Cat. No.: T1500099 Fórmula: C₁₁H₁₈FN₃O₂ Peso molecular: 243.28

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

DPP-IV-IN-1 is a potent inhibitor of dipeptidyl peptidase IV (DPP-IV) , a highly specific serine protease , with an IC 50 of 4.6 nM.

Specifications

Especificaciones y pureza

Moligand™, 10 mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Nombres e identificadores

Peso molecular

243.28

Application Protocols

The following are general, field-tested practices for small-molecule screening compounds; adapt to your target and assay. No item-specific protocols are provided in the Product Data.

• Stock preparation (general)

  • Weigh quickly at room temperature to minimize moisture uptake. Dissolve in anhydrous DMSO to prepare a 10–50 mM stock solution, capped promptly. If insoluble, warm gently (≤40°C) and vortex; avoid prolonged heating.
  • Optionally filter DMSO stock through a PTFE syringe filter if particulates are observed (verify compound stability to PTFE and filtration losses).
  • Aliquot into solvent-compatible tubes/plates, flush headspace with inert gas if practical, seal, and store at −80°C.

• Plate-based screening

  • Thaw aliquots on ice or at 4°C; keep exposure to ambient minimized. Perform serial dilutions in DMSO, then back-dilute into assay buffer, maintaining constant vehicle percentage across all wells (typ. ≤0.5–1% v/v DMSO, biology permitting).
  • Include positive/negative controls, detergent controls (0.01–0.05% Tween-20) to detect aggregation artifacts, and blanks for optical interference.

• Stability monitoring

  • Track freeze–thaw cycles; use single-use aliquots where possible. Confirm stock integrity periodically by LC–MS/HPLC-UV and re-make stocks if degradation is detected.

• Documentation

  • Record lot number, preparation date, solvent, and concentration. Attach CoA/Spec Sheet to experimental records for traceability.

Biological Roles

• Item-specific biological function: Not specified for this item; refer to CoA/Spec Sheet or internal documentation. No endogenous biological role is described in the Product Data.

• General context for screening ligands

  • TS-021 free base, as a small-molecule library member, may be used to probe biochemical pathways in vitro or in cells; however, any target engagement, mechanism, or pathway assignment must be established experimentally for this exact lot and reported conditions.
  • When evaluating biological activity, include controls to differentiate true target-mediated effects from assay artifacts (e.g., fluorescence interference, redox cycling, PAINS-like behavior, or colloidal aggregation). Employ orthogonal readouts (biophysical confirmation, chemical antagonism/rescue experiments) to support a mechanistic claim.
  • Consider ADME-relevant properties (permeability, solubility, stability, nonspecific binding) during assay design. Use matched vehicle controls to keep DMSO percentage constant across all wells/tubes.
  • If the scaffold contains ionizable groups (unknown here), pH can dramatically change cell entry and target engagement; perform pH robustness checks where appropriate.

• Important note

  • No clinical or medical claims are made or implied. This product is supplied strictly for research use only. Any biological roles or potencies must be generated by the end user under their experimental conditions.

Buffer Applications

This product is a small-molecule screening ligand, not a buffering reagent; standard buffer system guidance applies only insofar as it affects solubility and assay performance.

• Item-specific buffer data: Not specified for this item; refer to CoA/Spec Sheet.

• Practical guidance (general)

  • Prepare concentrated DMSO stocks and dilute into assay buffers such as PBS, HEPES, Tris, or assay-specific formulations. Maintain constant DMSO across controls and test conditions (typ. ≤0.5–1% v/v in final assays, subject to biology).
  • To mitigate precipitation upon dilution, warm the buffer to ambient or 37°C and add compound last with rapid mixing. If compatible, include 0.01–0.05% nonionic surfactant.
  • For pH-sensitive scaffolds (unknown here), choose buffers with sufficient capacity (10–50 mM) and validate that the compound remains in solution across the assay pH.
  • For spectroscopic assays, verify that the compound does not absorb/fluoresce in the measurement window; set appropriate blanks and inner-filter corrections.

• Electrophoresis and cell culture

  • Not typically applicable to this compound as a buffer component. For cell work, ensure osmolality and serum/binder content are controlled to avoid nonspecific sequestration of hydrophobic ligands.

Green Alternatives

Because TS-021 free base is supplied as a research screening molecule rather than a process solvent or bulk reagent, the concept of a “green alternative” applies mainly to handling and formulation choices rather than replacing the compound itself.

• Item-specific greener options: Not specified for this item; refer to internal EHS policies.

• Greener handling strategies (general guidance)

  • Minimize DMSO percentage in assays and waste volume by using concentrated stocks (e.g., 10–50 mM) and precise low-volume dispensing.
  • Prefer ethanol or water-miscible, lower-toxicity co-solvents over DMF/NMP when biology allows; validate assay performance.
  • Use microplates with low dead volume and sealed storage to reduce evaporative loss and rework.
  • Implement solvent recovery for HPLC/LC–MS characterization where permitted, and choose aqueous-rich mobile phases.

• Comparison of common stock solvents (general)

  • DMSO: Excellent solvency; moderate environmental concern; widely accepted in bioassays.
  • Ethanol: Renewable feedstock potential; safer profile; may not dissolve highly lipophilic scaffolds.
  • DMF/NMP: Strong solvents but higher toxicity; avoid unless necessary and keep final % minimal.

• Waste minimization

  • Consolidate small-molecule screening waste streams; label halogenated vs non-halogenated solvents; use adsorbents judiciously to limit solid hazardous waste.

Pharmaceutical Uses

• Item-specific pharmaceutical/formulation status: Not specified for this item; refer to CoA/Spec Sheet. No pharmacopeial monograph or excipient role is provided in the Product Data.

• Research-only context

  • Supplied for discovery research and laboratory screening. Not for human or veterinary use, not for diagnostic procedures, and not manufactured under GMP conditions unless explicitly stated in accompanying documentation.

• Practical considerations for formulation research (general)

  • For preclinical in vitro work, DMSO stocks are typically diluted into assay media. For in vivo method development (if permitted by institutional approvals), vehicle selection is driven by solubility and tolerability (e.g., PEG-400/saline, Captisol, or lipid-based systems); such use falls outside the scope of this catalog entry and requires independent validation and regulatory oversight.
  • Stability-indicating analytics (LC–MS, HPLC-UV, 1H NMR) should be used to track degradation in candidate vehicles. Record salt form (here: free base) because it influences dose calculations and pH-dependent solubility.

• Disclaimer

  • No therapeutic, diagnostic, or clinical claims are made. This product is intended strictly for laboratory research use only.

Physical Properties

Because no physicochemical data are provided for this specific item, treat the following as guidance only and verify with the CoA/Spec Sheet before use.

• Item-specific data

  • 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 point: Not specified for this item; refer to CoA/Spec Sheet.
  • Boiling point: Not specified for this item; refer to CoA/Spec Sheet.
  • Density: Not specified for this item; refer to CoA/Spec Sheet.
  • LogP/logD, pKa, refractive index: Not specified for this item; refer to CoA/Spec Sheet.
  • Solubility profile: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance for library small molecules (literature/practice-based)

  • Solubility screening is typically performed in high-purity DMSO (e.g., 10–50 mM stock solutions), with subsequent dilution into assay buffer. If precipitation occurs upon dilution, add surfactant (0.01–0.05% Tween-20) or co-solvent (≤1–2% DMF/EtOH) as assay-compatible.
  • Free base forms may show pH-dependent solubility; if the scaffold is basic, modest acidification of the aqueous phase (e.g., 10–20 mM phosphate or acetate, pH 5.5–6.5) can improve solubilization. Confirm assay tolerance to pH shifts.
  • Hygroscopicity and polymorphism can affect handling and assay-to-assay variability; minimize ambient exposure and record exact lot, preparation date, and stock concentrations.
  • For analytical characterization, LC–MS in ESI+ and ESI− with short gradients (2–10 min) and 0.1% formic acid or ammonium acetate mobile phases is standard for assessing purity and stability.

Quality and Grades

• Item-specific details

  • Grade: Moligand (as provided). Exact purity specifications, acceptance criteria, and analytical results are Not specified for this item; refer to CoA/Spec Sheet.

• What “Moligand” signifies (general description of the grade)

  • Intended for discovery screening, target validation, and SAR exploration where structural integrity and predictable handling are central. Vendors commonly emphasize:
    • Verified identity (e.g., LC–MS mass match; orthogonal NMR where applicable).
    • Defined salt state (here: free base) to reduce ambiguity in molecular mass and dosing.
    • Batch traceability and freeze–thaw–resistant packaging for long-term storage at cryogenic temperatures.
  • UV background and elemental/trace-metal limits are typically not the focus unless chromatography or spectroscopic applications require it; consult the CoA for any UV cutoff or metal content data.

• Implications for users

  • For HTS/arrayed screens, request or record: lot number, assay plate map, storage history, and exact solvent used for stock preparation.
  • For follow-up SAR and DMPK assays, obtain the CoA to know exact purity basis (e.g., area% by LC at a defined wavelength), residual solvent profile, and water content method (KF vs. calc.) if reported.
  • If orthogonal confirmation is required in-house, consider 1H/13C NMR (with DMSO-d6/CDCl3 as relevant), HRMS, and replicate LC on your platform to confirm retention time and purity under your conditions.

Reaction and Applications

This product is positioned as a screening/ligand compound (Moligand grade) rather than a synthetic reagent. No specific reaction application data are provided for this item.

• Item-specific reaction data: Not specified for this item; refer to CoA/Spec Sheet.

• Research/applications context (general guidance for library compounds)

  • High-throughput screening (HTS) and fragment-to-lead: Use in biochemical, biophysical (e.g., thermal shift, SPR), or cell-based assays to identify activity. Prepare serial dilutions from DMSO stock and maintain consistent DMSO % across wells.
  • Orthogonal confirmation: Validate hits by secondary assay formats and orthogonal biophysical methods (e.g., DSF, MST, NMR). Monitor for aggregation using detergent controls and counter-screens.
  • SAR development: If analogs are available, test potency shifts with defined substituent patterns. Control for apparent activity due to redox cycling or colloidal aggregation by including detergent and monitoring light scattering where feasible.
  • Target deconvolution: For phenotypic hits, apply chemoproteomics/pull-down or CRISPR perturbation to propose targets; confirm reversibility and kinetics where possible.

• Practical tips

  • Use fresh aliquots to avoid degradation; track time at room temperature.
  • Include solubility/precipitation checks (turbidity, light scattering) and plate-reader blank corrections for colored/UV-absorbing compounds.

Reaction Conditions

Not typically applicable. TS-021 free base is supplied as a research screening compound rather than a reagent for facilitating named chemical reactions.

• Item-specific reaction condition data: Not specified for this item; refer to CoA/Spec Sheet.

• General note

  • If used incidentally in chemical transformations (e.g., for derivatization to prepare analogs), consult the primary literature for the specific scaffold. Validate reaction conditions on small scale and characterize products rigorously (LC–MS, NMR, HRMS) before biological testing.

Safety and Handling

Safety data for this specific item are not provided in the Product Data. Always consult the official SDS for authoritative guidance.

• Item-specific hazard information

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

• General laboratory precautions (good practice)

  • Handle in a fume hood wearing appropriate PPE: lab coat, safety glasses, and nitrile gloves. Avoid inhalation of dust/aerosols and contact with skin or eyes.
  • Unknown toxicity: treat as potentially harmful. Avoid ingestion and environmental release. Use dedicated waste containers following institutional and local regulations.
  • If supplied as a dry solid or film, minimize static and airborne dust. If viscous/oily, avoid skin contact and use absorbent pads to contain spills.
  • First aid (overview; defer to SDS): In case of skin/eye contact, rinse with water for at least 15 minutes and seek medical attention. If inhaled, move to fresh air; if ingested, do not induce vomiting and seek medical attention immediately.
  • Incompatibilities (general): Strong oxidizers and strong acids/bases may cause degradation; avoid reactive metals if compound contains chelating/heteroaromatic motifs (unknown here). Store segregated from foodstuffs and away from light/moisture.
  • Thermal/photostability: Many screening compounds are light- and/or heat-sensitive. Keep cold and protected from light; aliquot to avoid repeated freeze–thaw cycles.

• Spill/accidental release

  • Contain with inert absorbent, collect for disposal, and clean area with suitable solvent/detergent while wearing PPE. Decontaminate glassware and benches after handling.

Solvent Selection

With no disclosed structure, solvent choice should prioritize broad compatibility and assay robustness.

• Item-specific data: Not specified for this item; refer to CoA/Spec Sheet for any vendor-recommended solvent.

• General guidance for library compounds (practice-based)

  • Primary stock solvent: High-purity, anhydrous DMSO (analytical/biological grade) is typically preferred due to broad solubilizing power and assay compatibility. Common stock concentrations: 10 mM or 50 mM, adjusted to solubility.
  • Co-solvents for difficult solubility: DMF, NMP, ethanol, or isopropanol in minor fractions (<2% v/v in final assay) can help; confirm assay tolerance.
  • Aqueous dilution: Pre-warm buffers (e.g., 25–37°C) and add compound last with vigorous mixing to minimize precipitation. Include 0.01–0.05% nonionic surfactant if compatible.
  • Buffers: Phosphate-buffered saline (PBS), HEPES, or assay-specific buffers at physiological ionic strength are standard for biochemical/cell-based assays.

• Quick comparison (general characteristics)

  • DMSO: Highest solvency for diverse chemotypes; widely accepted in HTS; hygroscopic; limit final assay % to what biology tolerates (typ. ≤0.5–1%).
  • DMF: Strong polar aprotic; higher cell toxicity; use sparingly.
  • Ethanol/IPA: Volatile; moderate solvency; better biocompatibility than DMF/NMP but less than DMSO for hydrophobes.

• Practical tips

  • Filter sterilize aqueous working solutions if biology requires; avoid filtering high-DMSO solutions (membrane compatibility).
  • Document solvent lot and water content; DMSO water uptake can reduce apparent solubility and cause crystallization.

Storage and Reconstitution

• Item-specific storage and shipping (from Product Data)

  • Storage Conditions: Store at −80°C.
  • Shipped In: Dry ice packs + Cold packs.
  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.

• Reconstitution (general guidance for small-molecule ligands)

  • Reconstitution solvent: High-purity, anhydrous DMSO is recommended unless the CoA/Spec Sheet indicates otherwise. Start with 10–50 mM stock concentration, adjusting to solubility.
  • Procedure: Allow container to equilibrate to low humidity environment before opening. Add pre-measured DMSO, vortex to dissolve, and verify clarity. If needed, gentle warming (≤40°C) can assist dissolution. Avoid aqueous exposure until final assay dilution.
  • Aliquoting: Dispense single-use aliquots in solvent-compatible, low-bind tubes or 384/96-well plates. Minimize headspace; seal tightly. Optionally blanket with inert gas.

• Storage practices

  • Keep frozen at −80°C. Protect from light and moisture. Avoid repeated freeze–thaw cycles by using single-use aliquots.
  • Stability: Not specified for this item; refer to CoA/Spec Sheet. Users should periodically confirm integrity by LC–MS/HPLC or 1H NMR.

• Thawing and use

  • Thaw on ice or at 4°C. Mix before use. After dispensing, promptly refreeze remaining aliquots. Document the number of freeze–thaw events and cumulative time above −20°C for each aliquot to maintain data quality.

Structure and Identity

Brief overview: TS-021 free base (SKU T1500099) is supplied as part of Aladdin’s Moligand small-molecule/compound library offering for research screening and chemical biology.

• Item-specific facts (from Product Data)
  • SKU: T1500099
  • Product Name: TS-021 free base
  • CAS: 625110-37-4
  • Grade: Moligand
  • Storage: Store at −80°C
  • Shipping: Dry ice packs + Cold packs
  • Research Use: For research use only
• Structure identifiers
  • 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 and description
  • The “free base” designation indicates the non-salt (uncharged) form of the compound; however, detailed functional groups, ring systems, and stereochemistry are not disclosed in the provided Product Data.
  • Without structural fields (SMILES/InChI), a precise 2D description cannot be provided here; please consult the CoA/Spec Sheet for definitive identity and spectral confirmation (e.g., LC–MS, NMR).
• Practical identity notes (general guidance)
  • Library compounds are commonly verified by orthogonal methods (e.g., LC–MS for mass confirmation and chromatographic purity; 1H NMR for structural integrity). Confirmed identity and batch-specific data should be taken from the item’s CoA/Spec Sheet prior to use in screening or follow-up studies.

Synthetic Utility

This product is not positioned as a building block or reagent; it is intended as a screening-grade small-molecule ligand. Without a disclosed structure, specific transformations or functional-group reactivity cannot be described.

• Item-specific synthetic notes: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance if analog work is contemplated

  • If TS-021 free base serves as a reference or starting point for medicinal chemistry, obtain or elucidate the full structure (including stereochemistry and salt state) and confirm identity by NMR/HRMS prior to modification.
  • Establish robust synthetic access to the scaffold and key analogs; develop stability-indicating analytics to support SAR campaigns.
  • Ensure that any impurities and residual reagents from synthesis are controlled below levels that could confound biological assays (perform adequate purification and analytical profiling under your assay’s detection conditions).

In the absence of structural information, no further synthetic utility details are provided here.

Target Specificity

• Item-specific target information: Not specified for this item; refer to CoA/Spec Sheet or screening data. No target, epitope, or binding profile is provided in the Product Data.

• General guidance

  • For screening hits, assess specificity by testing against related enzyme isoforms or receptor subtypes, performing counter-screens to identify off-target or assay-interfering behaviors, and using orthogonal biophysical methods.
  • Consider kinetic analyses (on/off rates), competition assays, and, where applicable, site-directed mutagenesis or chemical proteomics to refine target hypotheses.