GRADE & PURITYMoligand™?Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.≥98%(HPLC)
Moligand™, ≥98%(HPLC) Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
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Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Vue d’ensemble
product description：
Chembridge-5861528 (TCS 5861528) is a blocker of TRPA1 channel that antagonizes AITC- and 4-HNE-evoked calcium influx with IC50 of 14.3 μM and 18.7 μM, respectively.
TRPA1 channel blocker that antagonizes AITC- and 4-HNE-evoked calcium influx (IC50values are 14.3 and 18.7μM respectively). Attenuates diabetic hypersensitivity in anin vivorat model.
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.
This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
External Descriptors
Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Solvent:DMSO, Max Conc. mg/mL: 36.94, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 3.69, Max Conc. mM: 10
Poids moléculaire
369.400 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
369.18 Da
Monoisotopic Mass
369.18 Da
Topological Polar Surface Area
87.500 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
590.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Calculateurs de solution
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Avis
Avis des clients
Application Protocols
No tested application protocols (e.g., WB, IHC, IF, FC) are provided for this item, and such formats are not typically applicable to small organic molecules without conjugation or probe derivatization.
General assay handling (literature guidance)
Stock preparation: Dissolve in anhydrous DMSO to 10–50 mM; record exact concentration and lot number.
Dilution: Add to assay buffer with mixing to avoid local supersaturation; target final DMSO ≤1–2% v/v unless your assay tolerates more.
Controls: Include vehicle controls, positive controls (if available), and counterscreens to detect nonspecific effects.
Plate handling: Use low-bind plastics when adsorption is suspected. Seal plates to limit evaporation; equilibrate to assay temperature before readout.
These are general practices only; optimize conditions for your specific assay system.
Biological Roles
Item-specific biological targets, pathways, or mechanisms are not provided in the Product Data for TCS 5861528.
General context for screening compounds (not item-specific claims)
Compounds in discovery libraries are evaluated for interactions with biomacromolecules (enzymes, receptors, transporters) via biochemical, biophysical, or cellular assays.
Typical objectives include probing binding events, modulating catalytic activity, or serving as chemical tools to interrogate signaling pathways. However, target specificity and potency must be experimentally established.
Physicochemical properties (lipophilicity, ionization state, polarity) influence permeability, nonspecific binding, and assay interference. Because these parameters are not provided here, empirical testing and orthogonal confirmation (e.g., concentration–response curves, counterscreens, aggregation checks) are recommended.
Best practices
Include appropriate controls to detect frequent hitter behavior (detergent-sensitive inhibition, redox cycling, fluorescence interference).
Validate activity using orthogonal readouts (e.g., biochemical vs biophysical assays) and confirm identity/purity of the test article via CoA and in-house analytics as needed.
Note
No therapeutic or clinical claims are implied. Use is strictly for research and laboratory investigations.
Buffer Applications
This product is a discrete small molecule rather than a buffering agent. It is not typically used to prepare or maintain pH in biochemical systems.
Practical guidance
When diluting DMSO stocks into assay media, select established buffers (e.g., PBS, HEPES, Tris) appropriate for your biological system. Buffer choice should be driven by the target assay, not by this compound’s properties.
Confirm that the final buffer composition (pH, ionic strength, additives such as detergents or BSA) does not precipitate the compound.
For detailed buffer recipes and pH ranges, consult standard buffer references; none are specific to this item.
Green Alternatives
Because this item is a discrete screening compound rather than a solvent or common reagent, “green alternatives” primarily concern solvent selection and handling practices during its use, not replacement of the compound itself.
Greener handling strategies (general guidance)
Prefer water-miscible, lower-toxicity solvents when feasible: DMSO and ethanol are widely used in screening contexts; evaluate whether ethanol or aqueous co-solvents can substitute for DMF/ACN for certain steps (e.g., plate coating, intermediate dilutions), provided the compound remains soluble and assay-compatible.
Minimize solvent volume: Use concentrated DMSO stocks and low-volume dispensing to reduce waste.
Reduce hazardous waste: Segregate halogenated from non-halogenated wastes. When possible, avoid chlorinated solvents for sample prep.
Energy efficiency: Store at the recommended temperature but limit ultra-cold door-open time; plan batch thawing/aliquoting to avoid repeated freeze–thaw cycles.
Illustrative comparison (general; not item-specific)
DMSO vs DMF: DMSO offers similar solvency with a more favorable toxicological profile; DMF presents reproductive toxicity concerns.
ACN vs MeOH/EtOH: ACN has excellent chromatographic performance but higher toxicity; MeOH/EtOH may be acceptable for some tasks if chromatographic or solubility demands allow.
Important
Any solvent substitution must be validated for solubility, stability, and assay performance with this specific compound.
Pharmaceutical Uses
No excipient or pharmacopeial roles are provided for this item. This product is supplied for research use only and is not intended for human or veterinary use, manufacturing, or diagnostic applications.
General considerations (not item-specific)
Compounds of this type may be used in drug discovery research as screening hits, tool compounds, or analytical standards. Transition to development requires comprehensive CMC characterization, impurity profiling, stability studies, and regulatory compliance—none of which are claimed here.
Do not incorporate into formulations intended for administration. No compendial monograph or GMP status is indicated.
Item-specific statements
Pharmacopeia status: Not specified for this item; refer to CoA/Spec Sheet.
Residual solvent/elemental impurity limits: Not specified for this item; refer to CoA/Spec Sheet.
Use restrictions
For research use only.
Physical Properties
Item-specific specifications
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 (MP): Not specified for this item; refer to CoA/Spec Sheet.
Boiling point (BP): Not specified for this item; refer to CoA/Spec Sheet.
Density: Not specified for this item; refer to CoA/Spec Sheet.
Refractive index, UV cutoff, elemental/metal limits, residual solvents: Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
General/literature guidance for small-molecule screening compounds (not item-specific)
Many drug-like small molecules are solids with MP commonly in the 80–250 °C range (literature), but outliers exist.
DMSO is the most common solvent for stock solutions used in biochemical screening due to broad solvency; typical screening stocks are 10–50 mM in anhydrous DMSO (literature practice).
For aqueous assays, DMSO stocks are diluted into assay buffers; final DMSO content is often kept ≤1–2% v/v to minimize solvent effects (literature guidance).
Important
Do not rely on generic values for experimental design. Use the CoA/Spec Sheet for definitive physical data of this specific lot/product.
Quality and Grades
Item-specific grade
Grade/Purity: Moligand™ (as provided).
What Moligand™ typically implies (general explanation, not item-specific specifications)
Moligand™ denotes compounds curated for molecular screening and ligand discovery workflows. Such materials are generally suitable for biochemical/biophysical assays, fragment or hit validation, and method development.
Purity levels, residual solvent limits, and identity confirmation methods (e.g., LC/MS, NMR, HPLC area %) can vary by compound and lot. For this item, exact specifications are not provided here.
Verification and documentation
Purity, identification, and analytical methods: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers or form: Not specified for this item; refer to CoA/Spec Sheet.
Practical guidance for users
For screening campaigns, verify purity and identity against the CoA for your lot; confirm solubility behavior in your assay buffer space.
If low-UV detection is required (e.g., HPLC analytics), review the CoA chromatogram and detector settings to ensure compatibility.
For secondary assays or orthogonal profiling (e.g., biophysics), consider running an in-house check (LC/MS, 1H NMR) to confirm material integrity after shipping and initial thawing.
Note
In the absence of item-specific numeric specifications, treat all property values as “Not specified for this item; refer to CoA/Spec Sheet.”
Reaction and Applications
This product is marketed as a screening small molecule (Moligand™) rather than a preparative reagent. Consequently, classical synthetic reaction use cases (e.g., as a catalyst, reagent, or monomer) are not typically applicable without knowing the functional groups present.
What is applicable
Hit finding and lead development: Suitable for biochemical, biophysical, or cell-based screening workflows as a test article.
Analytical reference: May serve as a reference standard in LC/MS method development, retention time indexing, or spiking experiments once identity and purity are confirmed via CoA.
If using in chemical reactions (general guidance only)
Without structural information, do not assume reactivity or stability. Conduct a small-scale test after consulting structural data from the CoA or trusted databases (cross-referencing the CAS/CID).
Observe standard precautions: inert atmosphere if air/moisture sensitive; avoid strong reagents until compatibility is known.
Assay-focused practices
Prepare DMSO stocks at validated concentrations; verify compound remains in solution after dilution into assay buffers.
Include vehicle controls to account for solvent effects.
Note
For any structure-dependent application (e.g., SAR, derivatization), obtain the definitive structure and relevant physicochemical properties from the CoA/Spec Sheet before planning experiments.
Reaction Conditions
Not applicable in a standard sense: this item is supplied as a screening small molecule rather than a reagent for performing chemical reactions. No item-specific reaction conditions, catalysts, or yields are provided.
General notes (only if transformation is contemplated post-structure confirmation)
Solvent: Choose based on functional groups (e.g., aprotic polar solvents for SNAr; alcohols or mixed aqueous systems for salt formation). Without structure, no recommendation can be made.
Temperature: Start at ambient and titrate as necessary; monitor by LC/MS or TLC.
Atmosphere: Use inert gas if there is any suspicion of air/moisture sensitivity.
Workup: Quench cautiously; employ chromatographic purification compatible with the compound’s polarity and stability.
Please consult the CoA/Spec Sheet and structural data before attempting any chemistry.
Safety and Handling
GHS information (item-specific)
Signal Word: Not specified for this item; refer to SDS.
Hazard Statements (H-Statements): Not specified for this item; refer to SDS.
GHS Classification: Not specified for this item; refer to SDS.
Pictograms: Not specified for this item; refer to SDS.
General laboratory precautions for small-molecule research compounds
Personal protective equipment: laboratory coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Use in a fume hood to avoid inhalation of dust or vapors.
Avoid ingestion, inhalation, and skin/eye contact. Wash thoroughly after handling.
Handling: Minimize exposure to ambient moisture and repeated freeze–thaw cycles. Open vials at room temperature in a dry environment to reduce condensation.
Incompatibilities: Unknown for this item; avoid mixing with strong oxidizers, strong acids/bases, or reactive metals unless compatibility is known. Consult SDS.
First aid (general): In case of eye contact, rinse cautiously with water for several minutes; remove contact lenses if present and easy. For skin contact, wash with soap and water. If inhaled, move to fresh air. If ingested, rinse mouth; do not induce vomiting; seek medical attention. Follow SDS guidance.
Spills and disposal: Absorb small spills with inert material and dispose of in accordance with institutional and local regulations. Treat all waste as chemical waste unless otherwise directed.
Authoritative source
Always defer to the product-specific SDS for definitive hazard classification and response measures.
Solvent Selection
Item-specific solubility is not provided. The guidance below outlines common practices for handling small-molecule screening compounds.
General solvent strategy (literature guidance)
Primary stock solvent: Anhydrous DMSO is the default for diverse small molecules due to broad solvency and assay compatibility. Typical stock concentrations: 10–50 mM.
Alternative solvents (if DMSO solubility is limited): DMF, acetonitrile, ethanol, isopropanol, or mixtures (e.g., DMSO:water, DMSO:ACN). Verify compatibility with downstream assays.
Aqueous use: Dilute DMSO stocks into buffered saline (e.g., PBS, HEPES, Tris) while keeping final DMSO ≤1–2% v/v to reduce solvent effects on targets/cells (literature).
Solubility troubleshooting: Warm gently (≤40 °C), vortex/sonicate, or add co-solvent. Avoid strong base/acid unless the compound’s functionality indicates it is safe.
Polarity and miscibility
Polarity class and dielectric constant are compound-dependent and not provided for this specific item. Do not assume protic/aprotic behavior without structural data.
Comparison (general)
DMSO: broad solvency, high boiling point, miscible with water; may affect some enzymes/cells above 1–2%.
DMF/ACN: strong aprotic solvents; good for LC/MS sample prep; check assay tolerance.
Alcohols: moderate solvency and easier evaporation; can interfere with some biochemical assays.
Action items
Confirm the recommended solvent and achievable concentration on the CoA/Spec Sheet for this specific lot before assay setup.
Storage and Reconstitution
Item-specific instructions (from Product Data)
Storage Conditions: Store at -20°C.
Shipped In: Ice chest + Ice pads.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
General handling and reconstitution (not item-specific specifications)
Upon receipt: Allow the sealed container to equilibrate to room temperature before opening to minimize condensation. Inspect for integrity.
Aliquoting: If supplied as a solid, quickly aliquot after an initial dissolution to create single-use portions; if supplied in solution, subdivide into small volumes to avoid repeated freeze–thaw.
Solvent for stock: In the absence of item-specific solubility data, anhydrous DMSO is commonly used. Typical working stocks: 10–50 mM. Verify clarity and absence of precipitate upon dilution into assay buffer.
Storage of stocks: Store aliquots at -20°C or colder (e.g., -80°C) in tightly sealed, chemically compatible vials. Protect from light if the compound is suspected to be photosensitive (not specified for this item).
Stability: Long-term stability, freeze–thaw tolerance, and light/moisture sensitivity are not specified for this item; refer to CoA/Spec Sheet. As a general practice, minimize freeze–thaw cycles and time at ambient temperature.
Use restrictions
For research use only.
Structure and Identity
Overview: This product is supplied as a member of a small‑molecule screening collection (Moligand™ designation). Item‑specific structural details are not provided in the Product Data.
Item-specific facts (from Product Data)
Product Name: TCS 5861528
CAS: 332117-28-9
PubChem CID: 2873523
InChIKey: 467035 (as provided)
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.
Structural features
Functional groups, ring systems, heteroatoms, and stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.
2D structure description
A precise 2D structural description cannot be provided without the SMILES/InChI or structural diagram. Please consult the accompanying CoA/Spec Sheet or SDS for definitive structure information.
Notes
Registry identifiers (CAS, CID) enable cross-referencing in external databases. Any structural or property data taken from third-party databases should be treated as literature information rather than item-specific specifications unless confirmed on the CoA.
Synthetic Utility
With no structure, functional group, or reactivity information provided, this compound is not positioned here as a synthetic reagent or building block. Thus, specific transformations, named reactions, or derivatizations cannot be recommended.
Potential roles (general, if structure is later confirmed)
Reference standard for analytical method development (e.g., LC/MS calibration, retention indexing).
Optional derivatization for probe development or immobilization is conceivable only once functional handles are known (e.g., amines, acids, halides). Such plans require confirmed structure and compatibility data from the CoA.
Recommendations
Before considering any synthetic manipulations, obtain the confirmed structure and purity profile from the CoA/Spec Sheet and evaluate stability/reactivity in small-scale tests.
Maintain rigorous documentation linking lot numbers to any SAR or derivatization work to ensure reproducibility.
Target Specificity
No target, enzyme, receptor, or pathway specificity is provided in the Product Data for TCS 5861528. As such, no claims are made regarding selectivity, potency, or binding mode.
Guidance for users (general)
If used in target-based assays, establish concentration–response curves and include selectivity panels to define specificity.
Employ orthogonal biophysical methods (e.g., DSF, SPR, MST) to corroborate binding and rule out assay artifacts.
For any target-related statements, rely on your experimental data or peer-reviewed literature corresponding to the CAS/CID, and confirm identity/purity against the CoA.
Foire aux questions
How should this product be stored?
Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.
How is this product shipped?
This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 332117-28-9, the molecular formula is C19H23N5O3, and the molecular weight is 369.42 g/mol. InChIKey ZUTUWJYMCADJHD-UHFFFAOYSA-N.
What is the purity of this product, and how is it determined?
This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.
What is Moligand??
Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.
What documentation is provided?
Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.
Need help choosing the grade?
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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