This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.
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.
Certificati (CoA, COO, BSE/TSE e tabella di analisi)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Proprietà chimiche e fisiche
Peso molecolare
398.400 g/mol
XLogP3
3.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
4
Exact Mass
398.048 Da
Monoisotopic Mass
398.048 Da
Topological Polar Surface Area
132.000 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
582.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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Recensioni
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Application Protocols
No validated application protocols are provided in the product data for this item.
Tested applications, recommended concentrations, or procedural details: Not specified for this item; refer to CoA/Spec Sheet.
General guidance for small-molecule use in assays (non–item-specific):
Prepare fresh DMSO stocks or use single-use aliquots to avoid freeze–thaw degradation.
Include vehicle controls matched to the highest solvent percentage used in treatments.
For cell assays, perform a serial dilution (e.g., 10-point, 1:3) to generate full concentration–response curves and derive EC50/IC50 with replicate wells.
Verify compound stability over the assay duration by LC–MS of pre- and post-incubation samples when feasible.
Contact Technical Support with your assay context to discuss fit-for-purpose guidance once structure and solubility characteristics are available.
Biological Roles
Item-specific biological targets or modes of action are not provided in the current listing. The content below outlines general considerations for small molecules used as research probes in chemical biology; it is not specific to this compound.
Potential roles (general): Small molecules are frequently employed to modulate enzymatic activity, protein–protein interactions, ion channels, and signaling cascades on timescales compatible with cellular adaptation. Such probes enable reversible, concentration-dependent interrogation of pathways.
Selectivity profiling: Without disclosed targets, best practice is to perform broad panel screening (e.g., kinome, GPCR, ion channel, or custom enzyme sets) to characterize off-target interactions and develop a preliminary selectivity fingerprint.
ADME considerations: For cell-based work, assess permeability (PAMPA/MDCK), efflux, and metabolic stability (microsomes/S9) to contextualize observed phenotypes. Monitor solubility and aggregation (e.g., DLS or detergent controls) to avoid artifactual readouts.
Controls: Include vehicle controls (matching DMSO%), known positive controls, and orthogonal readouts (biochemical vs cellular) to confirm on-target effects.
No medical or clinical claims are made. This product is provided strictly for research use only as stated in the product data.
Buffer Applications
This item is a small organic compound and is not a buffering agent. No buffer system parameters are provided.
If the compound is used in biological assays, prepare it in a compatible assay buffer (e.g., HEPES, PBS, Tris) and maintain consistent co-solvent percentages across controls and treatments.
For solubility-limited compounds, a small percentage of DMSO or ethanol is often introduced into the buffer; confirm assay tolerance and maintain constant vehicle levels.
Item-specific buffer applicability: Not specified for this item; refer to CoA/Spec Sheet.
Green Alternatives
While the compound itself is fixed, you can optimize its handling and use-phase to reduce environmental impact by careful solvent choice and workflow design. The following guidance is general and not item-specific.
Prefer ethanol or water/ethanol mixtures when compatible with the assay in place of higher-toxicity aprotics (e.g., DMF). Many small molecules can be formulated in a small percentage of DMSO followed by dilution into ethanol-buffer blends.
Use minimal DMSO percentages in assays to reduce solvent load and improve downstream waste profile.
For preparative purification or analytics, consider acetonitrile/water gradients over chlorinated solvents; recover and recycle solvents when possible.
Implement micro-volume dispensing and sealed plates to reduce evaporation and emissions.
Consolidate waste streams and label for appropriate solvent recovery.
Validate greener solvent systems with small pilot assays to ensure no impact on signal/noise or compound stability.
Pharmaceutical Uses
No pharmacopeial status, excipient role, or manufacturing use is provided for this product. It is offered strictly for research use only as indicated in the product data.
General context (not item-specific):
In discovery, small molecules may be used as reference materials in analytical methods or as tool compounds during early research. These roles do not imply suitability for human or veterinary use.
Any consideration of formulation studies should remain at the research stage (e.g., assessing solubility in biorelevant media, stability in buffers) and does not confer any clinical or preclinical applicability.
Item-specific notes:
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Regulatory status: No claims. Not intended for diagnostic, therapeutic, or GMP manufacturing use.
Physical Properties
Item-specific physical constants are not provided in this listing. Do not infer specifications from literature without confirming on the CoA/Spec Sheet.
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.
LogP/LogD, pKa, PSA: Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
General guidance for small-molecule library members (literature/practice, not item-specific):
Many discovery compounds are solid at ambient conditions and are prepared as DMSO stock solutions (e.g., 10–50 mM) for screening.
Solubility can vary widely with heteroatom content, salt form, and crystal packing; co-solvents (DMSO, DMF, ethanol) and co-solvent/water mixtures are commonly used.
If needed, an empirical solubility assessment (serial addition of solvent with vortex/sonication, then centrifugation and UV/LC quantitation) is recommended before assay deployment.
Notes:
Use only measured values from the CoA for assay documentation or method validation.
Where polymorphism is possible, melting point may vary slightly with form; consult batch-specific data.
Quality and Grades
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers/Salts: Not specified for this item; refer to CoA/Spec Sheet.
Context for small-molecule library compounds (general guidance):
Screening compounds are typically provided at research grade, frequently accompanied by LC–MS purity (area%) and sometimes 1H NMR to confirm identity. When present, salt form (e.g., HCl, TFA, mesylate) is stated and influences solubility and molecular weight calculations.
If marketed for HTS/HCS, materials may be suitable for plate-based dispensing with dry film or DMSO solutions; verify the exact format on the CoA.
For analytical workflows (LC–MS assays, qNMR), confirm:
Water/solvent content and counterions, if supplied as a salt or solvate.
Any residual metals or reagents when relevant to sensitive assays (ICP-MS, bioassays).
Documentation best practices:
Capture batch-specific purity and identity in ELNs, attach CoA/SDS PDFs, and record any in-house incoming QC (e.g., orthogonal LC method, qNMR) before use in critical experiments.
Reaction and Applications
This product is supplied as a small-molecule library member for research use; it is not primarily a synthetic reagent or solvent. As such, classical reaction roles (e.g., base, ligand, catalyst, solvent) are not defined for this item.
Research use scenarios (general, non–item-specific):
Assay development and screening: Evaluate concentration–response behavior in biochemical or cell-based assays to explore structure–activity relationships within a chemical series.
Analytical reference standard: Calibrate or qualify chromatographic and MS-based analytical methods in discovery workflows when identity/purity are established.
Mechanistic probes (chemical biology): Where a target class is known (not provided here), small molecules can be leveraged to perturb pathways in a reversible, titratable manner.
Practical guidance:
Prepare DMSO stocks at a known concentration (qNMR or UV with extinction coefficient if available) to ensure dose accuracy.
Confirm stability of the stock in storage and after freeze–thaw cycles by LC–MS.
When comparing across assays or plates, normalize to consistent solvent percentages and include proper vehicle controls.
Note: No manufacturer “Applications” text was provided for this item; the above reflects general best practices for screening compounds. Do not ascribe a mechanism or reaction role without confirmatory data.
Reaction Conditions
Classical reaction parameters (solvent, catalyst, temperature, time) are not applicable because this listing is for a finished small-molecule library member rather than a reagent. No item-specific reaction condition data is provided.
General laboratory handling conditions for solution preparation (non–item-specific best practices):
Stock preparation: Dissolve to 10–50 mM in anhydrous DMSO or another suitable solvent. Record exact concentration (qNMR or UV if extinction coefficient is known). Vortex or sonicate to aid dissolution.
Dilution to assay: Add stock to assay buffer to achieve target concentrations while keeping final DMSO ≤0.5–1% v/v (unless assay tolerates more). Mix thoroughly and inspect for precipitation.
Stability checks: Confirm short-term stability at bench-top and in incubator conditions used by the assay (e.g., 37 °C for 1–24 h) via LC–MS or HPLC.
If the compound is to be used in any chemical transformation or conjugation, obtain the full structure and consult literature precedent to define suitable conditions; none can be provided here without structural information.
Safety and Handling
Authoritative safety information must be taken from the product SDS. The following are general laboratory precautions for small organic research compounds.
GHS Classification / Signal Word / H-Statements / Pictograms: Not specified for this item; refer to SDS.
Primary hazards (general): Unknown; handle as a potentially harmful organic compound. Avoid inhalation, ingestion, and skin/eye contact.
PPE: Lab coat, safety glasses or splash goggles, and appropriate chemically resistant gloves (e.g., nitrile). Use in a fume hood to control vapors/aerosols and during weighing/solution prep.
Handling: Minimize dust or aerosol generation. Cap containers promptly to reduce moisture/air exposure. Use clean, dry tools and avoid cross-contamination.
First aid (general overview):
Skin: Wash with soap/water; remove contaminated clothing.
Eyes: Rinse cautiously with water for several minutes; remove contact lenses if easy to do.
Inhalation: Move to fresh air; seek medical attention if symptoms occur.
Ingestion: Rinse mouth; do not induce vomiting unless directed by medical personnel.
Incompatibilities: Not specified for this item. In general, segregate organic compounds from strong oxidizers and strong acids/bases unless compatibility is known.
Spill & disposal: Absorb small spills with inert material; collect for disposal. Dispose according to institutional and local regulations; do not discharge to drains.
Transportation & fire: Specific DOT/UN data not provided. For small organics, use standard Class D lab fire safety (CO2, dry chemical) and store away from ignition sources.
Always defer to the SDS and institutional EHS policies for definitive guidance.
Solvent Selection
Item-specific solubility is not provided. The following is general, literature-based guidance for handling small organic screening compounds.
Primary stock solvent (common):DMSO due to broad solvency, miscibility with water, and assay compatibility at low final percentages (<1–2%).
Alternative solvents:DMF, ethanol, methanol, or acetonitrile may be used depending on polarity and functional groups.
Aqueous compatibility: Typically limited; aqueous solubility often requires co-solvent or salt formation.
Typical solvent properties (literature, for planning):
| Solvent | Polarity/Notes | Water miscibility |
|---|---|---|
| DMSO | High polarity, aprotic; stabilizes many heteroaromatic scaffolds | Complete |
| DMF | Polar aprotic; good for amides/heterocycles | Complete |
| Ethanol | Protic; greener option for some assays | Complete |
| Acetonitrile | Polar aprotic; volatile, MS-friendly | Complete |
Practical tips:
Begin with a 10–50 mM DMSO stock, verify clarity after vortex/sonication, then filter (0.22 µm PTFE) if needed.
For biological assays, titrate final DMSO ≤0.5–1% v/v to minimize solvent effects.
If precipitation occurs upon dilution, evaluate cosolvent %, add surfactants compatible with the assay if appropriate, or consider salt conversion of the compound.
Record exact solvent lots and preparation dates to support data reproducibility.
Note: Use only measured solubility from the CoA or internal testing for method SOPs.
Storage and Reconstitution
Storage (as supplied): Room temperature (per Product Data). Protect from moisture and light as general best practice for small organic solids/liquids. Exact appearance is not specified.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Reconstitution and working solution guidance (general, not item-specific):
Stock preparation: Dissolve in anhydrous DMSO (typical 10–50 mM). Vortex/sonicate to clarity. If necessary, warm gently (≤40 °C) to aid dissolution and then allow to cool before use.
Aliquoting: Dispense single-use aliquots (e.g., 10–50 µL) in low-bind tubes or plates to minimize freeze–thaw.
Storage of solutions: Store DMSO stocks at −20 °C or −80 °C in tightly sealed containers. Avoid moisture ingress; use desiccant and inert headspace when feasible.
Stability checks: Periodically verify stock integrity by LC–MS/HPLC (purity and retention time) and visual inspection for precipitation or discoloration.
Aqueous working dilutions: Prepare immediately before use. Maintain consistent co-solvent percentage across samples and controls.
Notes:
Grade/purity, water content, and any stabilizers: Not specified for this item; refer to CoA/Spec Sheet.
Always consult the SDS for definitive storage incompatibilities and hazard controls.
Research Use Note: For research use only.
Structure and Identity
Concise identity overview for this small-molecule library member. Item-specific structural details are limited in the current listing.
Product Name (Catalog): Irestatin 9389 (SKU: I1035981)
CAS: 626221-47-4
PubChem CID: 1005519
InChIKey: 264831 (as provided; note this does not follow standard InChIKey length/format)
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 (general note):
The precise functional groups, ring systems, and stereochemistry are not disclosed in the current product data. When available, these should be confirmed against the item’s CoA/NMR/HRMS for unambiguous identification.
2D depiction (text description): Not available from the provided data. Once the structure is supplied, a narrative description (e.g., heteroaromatic core, halogen substitution pattern, chiral centers) can be added for rapid visual screening by medicinal/synthetic chemists.
Identity best practices:
For screening compounds, verify identity via LC–MS (ESI), 1H/13C NMR, and HRMS data where available.
Cross-check the supplied CAS and CID against project databases/ELNs and ensure any synonyms or salt forms match the intended entity.
Synthetic Utility
This product is supplied as a defined small molecule for screening and research; it is not positioned as a synthetic reagent or building block in this catalog entry.
Functional group reactivity: Not specified due to lack of structural disclosure; therefore, no specific transformations or named-reaction roles can be recommended.
Derivatization: If structure is available through the CoA, chemists may evaluate opportunities for SAR exploration (e.g., bioisosteric exchange, linker installation) but such work is contingent on knowing the precise scaffold.
Analytical utility: The compound can serve as a reference standard in chromatographic methods once retention time and ionization behavior are established.
Bottom line: Without confirmed structure and functional groups, rational synthetic planning or utility claims would be speculative. Consult the CoA or contact Technical Support for structural disclosure under appropriate terms if synthetic modification is a project requirement.
Target Specificity
Target, mechanism, or biochemical class information is not provided in the product data for this item.
Item-specific details such as biological target, affinity, selectivity panel data, or pathway annotations: Not specified for this item; refer to CoA/Spec Sheet or contact Technical Support.
If target information becomes available, best practices include documenting assay format (biochemical vs cellular), Kd/IC50/EC50 values with confidence intervals, and off-target profiling to contextualize selectivity.
No claims are made regarding specificity or efficacy. For research use only.
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