AKP-001 , CAS No.897644-83-6

CAS: 897644-83-6 Cat. No.: A1435940 분자식: C₂₁H₁₃ClF₂N₄O₂ 분자량: 426.80

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

AKP-001 is an inhibitor of p38 mitogen-activated protein kinase ( p38 MAPK ). AKP-001 can inhibit the production of inflammatory cytokines and can be used for research in rheumatoid arthritis and inflammatory bowel disease.

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

이름과 식별자

분자량

426.80

Application Protocols

No validated application protocols are provided for AKP-001 in the Product Data. The following general procedures are offered for typical small-molecule screening use. Adjust to your assay and institutional SOPs.

• Item-specific (from Product Data)

  • Tested applications: Not specified for this item; refer to CoA/Spec Sheet.

• General protocol: Preparing assay-ready plates

  1. Stock solution: Dissolve compound in anhydrous DMSO to 10–20 mM. Vortex and, if needed, sonicate briefly. Confirm clarity; if hazy, consider gentle warming (≤40°C) and recheck.
  2. Serial dilutions: Prepare DMSO-based serial dilutions (e.g., 3-fold or 10-fold) in polypropylene tubes or low-bind plates.
  3. Plate transfer: Dispense to assay plates to achieve desired final concentrations with ≤1% v/v DMSO. Include vehicle controls.
  4. Precipitation check: Inspect wells visually or by light scattering where feasible; include 0.01–0.05% non-ionic detergent if aggregation is suspected.
  5. Data quality: Employ positive/negative controls and Z′-factor assessment for HTS.

• Documentation

  • Record solvent lot, concentration verification (e.g., by UV or LC if chromophore present), and plate maps.

• Notes

  • If the structure is disclosed, evaluate interference risks (autofluorescence, redox activity) against the assay readout.

Biological Roles

• Item-specific (from Product Data)

  • No biological target, pathway, or mechanism information is provided for AKP-001.

• General perspective

  • As a member of a small-molecule/compound library, AKP-001 may be employed in exploratory biochemical, cellular, or biophysical assays to probe pathway hypotheses. However, without a disclosed structure and characterization, no specific biological role can be assigned.
  • If subsequent data identify a target or class (e.g., kinase, GPCR, epigenetic modulator), its cellular role, upstream/downstream signaling context, and potential off-target profiles should be evaluated with orthogonal assays.
  • Consider common liabilities in screening hits (aggregators, redox cyclers, covalent nonspecific modifiers); counter-screen designs and biophysical validations (DSF, ITC, SPR, CETSA) help distinguish true target engagement from artifacts.

• Caution

  • Do not infer therapeutic relevance from screening outcomes. This product is for research use only and is not approved for diagnostic, therapeutic, or in vivo use.

• Next steps for users

  • Obtain and review the CoA/SDS for definitive identity and properties.
  • If a structure is disclosed, annotate physicochemical parameters (cLogP, pKa, TPSA) to anticipate permeability, solubility, and potential assay interferences.

Buffer Applications

This product is a small-molecule library compound without disclosed acid/base properties. Buffer formulation guidance is therefore general and optional.

• Item-specific (from Product Data)

  • pKa and ionization: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance

  • Prepare concentrated stocks in DMSO; dilute into the working buffer such that final DMSO is ≤1% v/v to maintain biological compatibility.
  • If ionizable groups are later identified, choose buffer pH at least ±1 unit away from the compound’s pKa to control ionization state for solubility vs. permeability trade-offs.
  • Common screening buffers: HEPES (pH 7.0–7.5), Tris (pH 7.4–8.0), phosphate (pH 6.5–7.5). Verify compound stability in phosphate if metal binding or phosphorylation chemistry is relevant.
  • Include low non-ionic detergent (e.g., 0.01–0.05% Tween-20) to mitigate colloidal aggregation artifacts in enzyme assays.

• Not typically applicable

  • This product is not a buffering agent and is not intended for buffer capacity applications. Focus on solvent selection and stock preparation sections for practical use.

Green Alternatives

In the absence of structure-specific hazards, greener practice focuses on solvent minimization, safer solvent choices for stock solutions, and efficient workflows in screening.

• Item-specific (from Product Data)

  • No specific solvent or hazard data are provided for AKP-001.

• Greener handling strategies (general)

  • Prefer DMSO or ethanol for stock preparation where feasible; avoid high-toxicity aprotic solvents (e.g., NMP, DMAc) unless required.
  • Use microscale dissolution and miniaturized assay formats (384–1536 well) to reduce solvent and material consumption.
  • Implement sealed storage (low headspace) to reduce evaporative losses and VOC emissions; use septum-capped vials and inert gas backfill for air-sensitive compounds if identified.
  • Plan for solvent recovery or disposal via approved waste streams; segregate halogenated from non-halogenated solvents.

• Comparison (general solvent considerations)

  • DMSO vs. DMF/NMP: DMSO offers lower toxicity and better environmental profile but may have higher viscosity; DMF/NMP provide stronger solvency at higher environmental/health cost.
  • Ethanol/isopropanol: Renewable routes available; good EHS profile but narrower solvency range.
  • Water/cyclodextrin systems: Potentially greenest option if the compound is compatible and stable.

• Trade-offs

  • Lower-toxicity solvents can limit solubility, potentially increasing concentration or volume; balance EHS benefits with assay performance.

• Documentation

  • Once the structure is known, consult solvent selection guides (e.g., CHEM21, GSK, Pfizer) for compound-class-specific green choices.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation designation is provided for AKP-001 in the Product Data.

• Item-specific (from Product Data)

  • Regulatory status: Not specified for this item; refer to CoA/Spec Sheet.

• General, non-clinical context

  • In early discovery, small molecules from screening libraries are sometimes evaluated in in vitro ADME assays (permeability, microsomal stability, solubility) once structure is known; such studies are strictly research-stage and not indicative of clinical suitability.
  • If physical form is defined (free base/acid vs. salt), preformulation screens can examine pH–solubility profiles and salt/cocrystal options; none of these details are provided here for AKP-001.

• Important restriction

  • For research use only. Not for human or veterinary use, not for diagnostic procedures, and not a drug substance or medicinal product.

Physical Properties

Item-specific values are not provided in the Product Data; consult the CoA/Spec Sheet for definitive specifications.

• Item-specific (from Product 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 (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: Not specified for this item; refer to CoA/Spec Sheet.
  • Solubility: Not specified for this item; refer to CoA/Spec Sheet.
  • LogP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.

• Practical guidance (general, for small molecules when properties are unknown)

  • Initial solubility screening: DMSO (analytical grade) at 10–20 mM, then dilute into aqueous assay buffer with 0.1–1% final DMSO.
  • If DMSO-insoluble, try DMF, ethanol, or isopropanol; for aqueous enhancement, use co-solvents (≤5% v/v), surfactants (e.g., 0.01–0.05% Tween-20), or cyclodextrins as appropriate for your assay system.
  • Solid form: If a crystalline solid, a clear dissolution endpoint and consistent MP can help confirm identity/purity; amorphous solids may show broadened or depressed MP.
  • Hygroscopicity/photosensitivity: Absent item-specific data, handle under dry conditions and protect from light until specifications are confirmed.

• Literature/computed values

  • None can be cited for this item without a disclosed structure; do not infer properties without the CoA/SDS.

Quality and Grades

• Item-specific (from Product Data)

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

• Interpretation and implications (general)

  • If designated “Screening compound/library grade,” typical expectations are identity confirmation (NMR/LC–MS) with purity usually ≥90% by HPLC/UPLC, but this must be verified on the CoA for the exact lot.
  • Absorbance profile: For bioassay compatibility, low UV/Vis background in the assay window (e.g., 230–400 nm) is desirable but not guaranteed without item-specific data.
  • Residual solvents/volatiles: Library compounds may contain trace solvents or counter-ions; confirm on CoA if relevant to your assay.
  • Salts vs. free base/acid: The counter-ion form can affect solubility and potency readouts; check the CoA for form and hydration/solvation state.

• What to verify on receipt (practical checklist)

  • Purity method and value (e.g., % area by HPLC/UPLC), identity data (MS, NMR), water content (KF) if provided, and exact form (free base/acid, salt, solvate).
  • Appearance and mass delivered vs. label; compare to acceptance criteria in your internal SOPs.
  • If high-sensitivity applications (e.g., biophysical binding), consider additional in-house QC (orthogonal HPLC, HRMS, residual metal screen) as needed.

• Stabilizers/additives

  • None are stated in the Product Data. If stabilizers are present (e.g., BHT, ascorbate), they will be listed on the CoA/Spec Sheet.

Reaction and Applications

This product is supplied as a small-molecule library entry (AKP-001). No specific reactivity or synthetic role is provided. Accordingly, applications are framed around screening and exploratory research rather than as a reagent in named organic reactions.

• Item-specific (from Product Data)

  • Manufacturer Applications: Not specified beyond inclusion in a small-molecule/compound library.

• Research contexts (general for library compounds)

  • High-throughput screening (HTS) and hit identification in biochemical or biophysical assays (enzyme activity, binding, reporter systems), using compound stocks in DMSO and standardized plate formats.
  • Chemical biology probes: With structure and activity known, such compounds can be advanced to tool molecules for pathway interrogation; however, no target or mechanism is provided here.
  • Structure–activity relationship (SAR) development: If analog series exist, iterative testing can refine potency and selectivity; cross-reference catalog series if available.

• Practical tips (general)

  • Stock preparation: 10–20 mM in DMSO; verify solubility visually and by LC if precipitation is suspected after dilution.
  • Avoid assay interference: Screen for aggregation (e.g., using detergent controls), redox cycling, fluorescence overlap, or PAINS features once structure is known.
  • Plate handling: Minimize freeze–thaw of source plates; use inert gas blanket for long-term storage of microplates to reduce oxidative degradation.

• Not applicable

  • Without structural information, guidance on named reactions (e.g., cross-coupling, nucleophilic additions) is not applicable to this listing.

Reaction Conditions

No reaction conditions can be prescribed for AKP-001 because its structure, functional groups, and intended reactivity are not provided.

• Item-specific (from Product Data)

  • Chemical class and reactivity: Not specified for this item; refer to CoA/Spec Sheet.

• General note

  • If AKP-001 were to be used as a substrate or probe in an assay, conditions would be dictated by the biological system (buffer, temperature, cofactors). For synthetic chemistry usage, consult reagents with known structures and literature precedents.

• Practical guidance for solution handling (general)

  • Prepare DMSO stocks at 10–20 mM; equilibrate to room temperature before opening to minimize moisture ingress.
  • Filter sterilize (0.22 µm) only if compatible with solvent and compound stability; adsorption losses may occur for very lipophilic compounds.

• Yields/kinetics

  • Not applicable. No literature yields or rate data can be cited for this item in the absence of a structure.

Safety and Handling

Safety details specific to AKP-001 are not provided in the Product Data. Always consult the product SDS for authoritative information before use.

• Item-specific (from Product Data)

  • GHS Classification: Not specified for this item; refer to SDS.
  • Signal Word: Not specified for this item; refer to SDS.
  • H-Statements: Not specified for this item; refer to SDS.
  • Pictograms: Not specified for this item; refer to SDS.
  • Storage: Store at −20°C.
  • Shipping: Ice chest + ice pads.
  • Research Use: For research use only.

• General laboratory precautions (applicable to small organic molecules)

  • PPE: Wear lab coat, safety glasses, and appropriate gloves (e.g., nitrile). Use in a fume hood to avoid inhalation of dust/vapors.
  • Incompatibilities: Until data are known, segregate from strong oxidizers, strong acids/bases, and reducing agents. Avoid sources of ignition.
  • Peroxide formation: No ether functionality is known for this item; absent structure, periodically inspect long-stored solutions and avoid unnecessary oxygen exposure.
  • First aid (overview; defer to SDS): Inhalation—fresh air; Skin—wash with soap/water; Eyes—rinse with water for several minutes; Ingestion—rinse mouth. Seek medical attention in all cases.
  • Spill/cleanup: Avoid dust formation; absorb dissolved material with inert absorbent; dispose per institutional and local regulations.
  • Environmental: Prevent release to drains until hazards are characterized.

• Documentation

  • SDS and CoA/Spec Sheet should be reviewed for the exact hazard classification, decontamination, and disposal guidance once provided.

Solvent Selection

Because structure and solubility data for AKP-001 are not provided, choose solvents empirically with a conservative, assay-compatible workflow.

• Item-specific (from Product Data)

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

• General solvent strategy for small molecules

  • Primary stock solvent: DMSO (anhydrous) is typically first-line for 10–50 mM stocks due to broad solvating power and bioassay compatibility at ≤0.5–1% v/v.
  • Secondary options: DMF, NMP (higher solvency; consider cytotoxicity and assay interference), ethanol or isopropanol (good for moderately lipophilic compounds), and acetone or acetonitrile for LC workflows.
  • Aqueous delivery: Prepare concentrated organic stocks; dilute into buffers to achieve ≤1% organic. Use gentle heating (≤40°C) and sonication as needed.
  • Salt formation: If permissible, converting to a salt form (e.g., HCl for amines) can improve aqueous solubility—verify chemical compatibility first.

• Polarity considerations (general)

  • If the molecule is highly lipophilic (inferred from behavior), co-solvent mixes (DMSO + ethanol; DMSO + PEG400) can enhance dissolution.
  • If ionizable, adjust buffer pH away from pKa to favor charged form for solubility or neutral form for permeability (pKa unknown here; do not infer).

• Comparison (general guidance)

  • DMSO vs. DMF: DMSO is generally preferred in bioassays; DMF can increase solubility but is often less tolerated by cells/enzymes.
  • Alcohols (EtOH/i-PrOH): Lower toxicity but narrower solvency range; good for quick spectroscopic work if soluble.
  • Water/Buffer: Use only after confirming solubility; consider surfactants or cyclodextrins for poorly soluble chemotypes.

Storage and Reconstitution

• Item-specific (from Product Data)

  • Storage Conditions: Store at −20°C.
  • Shipped In: Ice chest + ice pads.
  • Appearance, stabilizers, and exact form: Not specified for this item; refer to CoA/Spec Sheet.

• General storage guidance (for small-molecule solids and DMSO stocks)

  • Solid material: Keep tightly closed in a dry, inert atmosphere. Use desiccant and protect from light until stability data are known. Minimize headspace; consider nitrogen/argon backfill for air-sensitive chemotypes once identified.
  • Aliquoting: Upon first opening, subdivide into single-use aliquots to minimize cumulative moisture and oxygen exposure.
  • DMSO stock solutions: Prepare 10–20 mM stocks with anhydrous solvent; distribute into amber, low-bind microtubes. Store at −20°C or −80°C depending on your stability studies. Avoid frost-free freezers that cycle temperatures.
  • Freeze–thaw: Avoid repeated freeze–thaw of both solids and solutions. Thaw on ice or at room temperature, mix gently, and promptly return unused material to storage.
  • Aqueous solutions: Prepare fresh immediately before use unless stability is established. Filter only if compatible with solvent and compound (adsorption losses possible).

• Stability notes

  • No item-specific stability or degradation pathways are provided. Verify integrity periodically by HPLC/LC–MS.

• Labeling and documentation

  • Record preparation date, concentration, solvent, and storage conditions on each aliquot. Cross-reference with the lot-specific CoA/Spec Sheet when available.

Structure and Identity

Brief overview: AKP-001 is listed as a small-molecule entry in a screening/compound library. Structural identifiers have not been provided in the Product Data.

• Item-specific (from Product Data)

  • SKU: A1435940
  • Product Name: AKP-001
  • CAS: 897644-83-6
  • Category: Small molecules and compound libraries (全部 / 可售 / 小分子和化合物库)
  • 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)

  • AKP-001 is treated as an undefined small-molecule entry; ring systems, functional groups, and stereochemistry are not disclosed in the provided data.
  • Without a structure, discussion of heteroatoms, aromaticity, or stereocenters cannot be made for this specific item. Consult the CoA/Spec Sheet for definitive identifiers and structural depiction.

• 2D structure description (general)

  • Not available for this item. If you obtain a structural diagram, describe the core scaffold (e.g., aromatic vs. aliphatic), count of heterocycles, and positions of key functional groups relevant to solubility and reactivity.

Synthetic Utility

AKP-001 is listed as a small-molecule library member, not as a synthetic reagent or building block.

• Item-specific (from Product Data)

  • Functional groups and reactivity handles: Not specified for this item; refer to CoA/Spec Sheet.

• Applicability to synthesis

  • Without structural information, it is not appropriate to ascribe roles in named reactions, protective group strategies, or cross-coupling sequences.
  • If a structure becomes available and includes common handles (e.g., aryl halide, boronate, amine, acid), then standard transformations (Suzuki–Miyaura, amide coupling, Buchwald–Hartwig, SNAr) could be considered—this is general chemistry guidance, not specific to this item.

• Recommendation

  • Treat AKP-001 as a screening compound intended for assay-based applications. For synthetic route development or derivatization, procure the corresponding chemical building block with a disclosed structure and grade suited for preparative chemistry.

Target Specificity

No target specificity information is provided for AKP-001.

• Item-specific (from Product Data)

  • Target/Pathway: Not specified for this item; refer to CoA/Spec Sheet.
  • Species selectivity: Not specified for this item; refer to CoA/Spec Sheet.
  • Off-target profile: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance

  • If used in screening, follow up any activity with orthogonal assays (biochemical and cellular), counter-screens against common off-targets, and biophysical target-engagement measurements to confirm specificity.
  • Public databases (ChEMBL, PubChem) can be consulted once a structure or CID is known; none is provided here.