ACP-5862 - 10mM in DMSO , CAS No.2230757-47-6

CAS: 2230757-47-6 Cat. No.: A655672 Formula: C₂₆H₂₃N₇O₃ Molecular Weight: 481.5 PubChem CID: 135177281

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

ACP-5862 is a major active, circulating, pyrrolidine ring-opened metabolite of Acalabrutinib with an IC 50 of 5.0 nM for Bruton tyrosine kinase (BTK). ACP‐5862 is a weak time‐dependent inactivator of CYP3A4 and CYP2C8. Acalabrutinib is an orally active, irreversible, and highly selective BTK inhibitor , with an IC 50 of 3 nM and EC 50 of 8 nM.

In Vivo

Following a single oral dose of 100 mg Acalabrutinib, the half‐life of ACP‐5862 is 6.9 hours and the mean exposure is approximately twofold to threefold higher than that of Acalabrutinib. ACP-5862 (M27) is the major single metabolite in the systemic circulation and accountes for 57.4% and 42.1% of the AUC 0-t total radioactivity in male and female rat plasma, respectively. ACP-5862, the major human metabolite, is a relatively minor component in the systemic circulation and accountes for 6.1% and 8.1% of the AUC 0-t total radioactivity in male and female dog plasma, respectively . ACP-5862 (1 or 10 μM) has reversible protein binding of 98.6%, 99.8%, 94.3%, 98.6% in mouse, rat, dog, and human plasma . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Specifications

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

ACP-5862 is a major active, circulating, pyrrolidine ring-opened metabolite of Acalabrutinib with an IC 50 of 5.0 nM for Bruton tyrosine kinase (BTK) . ACP‐5862 is a weak time‐dependent inactivator of CYP3A4 and CYP2C8 . Acalabrutinib is an orally active,

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• PubChem CID: 135177281
• Molecular Weight: 481.5

Application Protocols

No vendor-validated application protocols are provided for this specific item. The following are general, non-validated handling guidelines for small-molecule test articles in discovery assays.

General workflow (example)

• Stock solution: Weigh accurately in a low-humidity environment. Dissolve in anhydrous DMSO to a convenient concentration. Mix by gentle vortexing and brief sonication if needed.
• Aliquoting: Dispense single-use aliquots in low-bind tubes/plates to avoid repeated freeze–thaw. Cap tightly, purge headspace with inert gas if stability is a concern, and freeze at −80°C.
• Working dilutions: Prepare serial dilutions in DMSO or buffer immediately before use. Add to assay buffer to achieve final test concentrations, keeping the vehicle percentage constant across all conditions.
• Controls: Include vehicle-only controls and, when available, positive and negative control compounds.
• Documentation: Record lot number, stock concentration, solvent, date prepared, and storage conditions in ELN/LIMS.

These steps are provided as general guidance only and are not item-specific protocols.

Biological Roles

• No biological function or pathway annotation is provided for this compound. It is supplied strictly for research use as a screening/test article.

General considerations for discovery compounds

• Until a mechanism is established, assume no defined endogenous role. Any observed biological effects should be interpreted cautiously and verified by orthogonal assays (e.g., counterscreens that rule out aggregation, redox cycling, or assay fluorophore interference).
• If activity is detected, prioritize confirming direct target engagement (thermal shift, CETSA, SPR/MST/ITC) and assessing basic ADME properties in vitro (permeability, stability in microsomes/lysates, plasma protein binding) using standard protocols. These studies are outside the scope of this listing and require structure- and assay-specific optimization.
• Avoid over-interpreting single-assay readouts. Include vehicle controls and, where feasible, inactive/structural analog controls.

Compliance reminder

• For research use only. Not for human or veterinary use, diagnostics, or clinical applications.

Buffer Applications

This item is not a buffer component. However, formulation into assay buffers is often required for screening workflows.

Practical guidance (general)

• Vehicle control: Keep the final concentration of organic cosolvent (commonly DMSO) identical across all wells/samples (e.g., 0.1–1% v/v; optimize per assay tolerance) and include a matched vehicle control.
• Order of addition: Add concentrated compound stock to buffer under vigorous mixing to avoid local supersaturation. Pre-dilute viscous vehicles (DMSO) 1:10 in buffer when dispensing very small volumes.
• Surfactants: Low levels of nonionic surfactants (e.g., 0.01–0.05% Tween-20 or Pluronic F-127) can mitigate aggregation and surface adsorption in some assays; validate compatibility.
• pH and ionic strength: Maintain assay-validated buffer conditions (e.g., HEPES, PBS) and avoid pH adjustments unless the compound’s ionization is known.
• Filtration: If sterile solutions are required, use low-protein-binding 0.2 µm filters; pre-rinse with vehicle/buffer to minimize adsorption losses.

Stability checks

• Visually inspect for haze or precipitate after dilution and after incubation at assay temperature. Confirm concentration by analytical methods (e.g., HPLC/UPLC) when feasible.

Green Alternatives

Green chemistry considerations focus primarily on solvent choices for handling and testing the compound, since the compound’s structure and synthesis are undisclosed.

• Prefer greener vehicles when compatible with your assays:
  • Water-based buffers with minimal organic cosolvent are ideal for biological systems when solubility allows.
  • Ethanol or isopropanol are generally greener than DMF or dichloromethane; however, biological tolerance must be confirmed.
  • 2-MeTHF or CPME can be greener options for non-aqueous sample prep or extractions compared to THF/Et2O, but are seldom used for bioassay stocks.
• Reduce DMSO burden where possible by optimizing stock concentration and minimizing final % in assays while maintaining solubility and performance.
• Use microscale operations (low-volume dispensing, acoustic transfer) to reduce solvent waste and compound consumption.

Illustrative solvent comparison (general; literature)

• DMSO: Excellent solubilizer; not particularly green; widely compatible at low %; high boiling point complicates removal.
• Ethanol: Renewable feedstocks available; good safety profile; limited for very nonpolar compounds; higher assay toxicity than DMSO at equivalent % in some cells.
• Acetonitrile: Widely used in analytics; moderate toxicity; fully miscible with water; higher waste hazard class than ethanol.

Trade-offs

• The greenest solvent may not deliver adequate solubility or assay tolerance. Balance environmental impact with data quality and employ efficient waste segregation and solvent recycling when feasible.

Pharmaceutical Uses

No pharmacopeial status or excipient role is provided for this item. It is not intended for use in humans or animals.

• Intended use: Research-use-only small molecule for screening and discovery.
• Regulatory status: No information provided; not for GMP manufacturing, clinical, or diagnostic applications.
• Formulation context: If used in preclinical research formulations (e.g., in vitro dosing solutions), select vehicles and excipients that are appropriate for the specific biological system and compliant with institutional guidelines. Typical research vehicles include DMSO stocks diluted into buffered saline, or ternary cosolvent systems (e.g., DMSO/PEG400/saline) for in vivo exploratory studies; such uses require independent validation and are not recommendations for this specific item.

Always consult your institutional review and regulatory teams before any non-lab, in vivo, or translational use. This listing provides no therapeutic claims or clinical guidance.

Physical Properties

Item-specific physico-chemical parameters have not been disclosed for this catalog entry.

• 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.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/practice; not item-specific)

• Screening compounds are commonly supplied as solids or concentrated DMSO solutions. If a solid, initial dissolution trials typically use anhydrous DMSO, DMF, ethanol, or acetonitrile, followed by dilution into aqueous buffers containing consistent cosolvent (e.g., 0.1–1% DMSO) to avoid precipitation.
• If the compound contains ionizable groups (unknown here), solubility can often be improved by adjusting buffer pH one unit above (bases) or below (acids) the pKa; verify with small-scale tests and analytical readouts (UV/Vis, HPLC).
• Hygroscopicity and photolability vary widely; as a precaution, minimize exposure to ambient humidity and strong light until item-specific data are confirmed.

Always rely on the lot-specific CoA/Specification Sheet for authoritative numerical properties and acceptance criteria.

Quality and Grades

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

How to interpret quality for screening compounds (general guidance)

• Typical release testing for small-molecule library members includes identity (LC–MS or HRMS), purity by HPLC/UPLC (often reported at a single wavelength and/or by CAD/ELSD), and occasionally 1H NMR. Acceptance thresholds vary by program; ≥95% area by HPLC is common in discovery, but this is NOT specified for this item.
• Residual solvents, water content (KF), and counterion/stoichiometry (for salts) may be included on the CoA. Use the CoA values, not assumptions, for quantitative work.
• If stability is a concern, vendors may perform short-term stability (STS) at room temperature and freeze–thaw cycling studies. No such data are specified for this item.

What to request or verify

• Purity reporting method and chromatographic conditions (column, gradient, detection wavelength).
• Structural confirmation method (e.g., MS adduct, exact mass, NMR data if available).
• Salt form, polymorph, and hydration state, if applicable.
• Any stabilizers, inhibitors, or additives: Not specified for this item; refer to CoA/Spec Sheet.

Implications for use

• For SAR, biochemical, or cell-based assays, ensure purity and identity meet your internal criteria. If your assay is sensitive to trace impurities (e.g., PAINS, redox-active species, metals), consider orthogonal purity checks or re-purification prior to critical studies.

Reaction and Applications

This product is positioned as a small-molecule screening compound rather than a synthetic reagent.

Practical applications (research use only)

• Biochemical and cell-based screening: Use as a test article in primary screens, counterscreens, and secondary validation. Maintain constant vehicle concentration and include vehicle controls.
• Target deconvolution workflows: If activity is observed, progress to orthogonal assays (e.g., biophysical binding, thermal shift, SPR, MST) and evaluate assay interference potential (fluorescence quenchers, aggregators, redox activity).
• Analytical reference or spike-in standard: With confirmed identity and purity, can support LC–MS method development, retention time referencing, or recovery studies.

Assay design tips (general)

• Determine an empirically justified concentration range (e.g., 10-point serial dilutions). Monitor for solubility limits (cloudiness, edge precipitation) and adsorption losses.
• Employ plate maps with intra-plate replicates and inter-plate standards to track drift; consider randomized dispensing order for acoustic/inkjet systems.
• Evaluate stability in assay media (time, temperature, light) by re-injecting samples on LC–MS/HPLC after incubation.

Not a reagent for named organic reactions

• In the absence of structure and functional-group information, no guidance is provided for use in synthetic transformations. If you intend to derivatize or conjugate this molecule, obtain detailed structural and reactivity data from the CoA or vendor support.

Reaction Conditions

Not applicable. This catalog item is not provided as a reagent for chemical synthesis, and no functional-group information or reactivity profile is disclosed.

General notes (for handling solutions rather than reactions)

• Stock preparation: Prepare concentrated stock solutions in suitable vehicles (commonly anhydrous DMSO) under inert atmosphere if the compound is suspected to be air/moisture sensitive. Filter if particulate matter is observed and sterility is required.
• Stability checks: Assess solution stability over relevant timeframes (e.g., hours to days at room temperature or 4°C) by HPLC/UPLC. Store working solutions on ice and protect from light where appropriate.
• Adsorption/aggregation risks: Use low-binding labware; include surfactants only if validated for the assay.

For any synthetic use, obtain complete structural and stability information and perform small-scale trials to determine appropriate conditions.

Safety and Handling

Hazard data are not provided for this listing. Treat as a research chemical of unknown hazards.

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

General laboratory precautions (best practice)

• Engineering controls: Handle in a certified chemical fume hood. Avoid aerosol generation and dust formation.
• PPE: Lab coat, nitrile gloves (double-glove for prolonged handling), splash goggles. Change gloves regularly when working in DMSO or other skin-penetrating solvents.
• Avoid contact with skin/eyes and inhalation of dust/vapors. Do not ingest; for research use only.
• Incompatibilities: Unknown for this specific compound. As a conservative approach, segregate from strong oxidizers, strong acids/bases, and reducing agents until compatibility is known.
• Special risks: If supplied or stored in peroxide-forming solvents (not indicated here), assess peroxides before concentration. For powders, use antistatic measures and gentle handling to prevent dispersion.

First-aid overview (consult SDS for details)

• Skin/eyes: Rinse with copious water for 15 minutes; remove contaminated clothing; seek medical attention if irritation persists.
• Inhalation: Move to fresh air; monitor breathing; seek medical attention as needed.
• Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.

Storage and transport

• Storage: Store at −80°C (per product data). Keep container tightly closed, desiccated, and protected from light.
• Shipping: Supplied on dry ice packs + cold packs to maintain the cold chain; inspect upon receipt and promptly return to −80°C.

Always defer to the official SDS and your institutional EHS policies.

Solvent Selection

Without a disclosed structure, solvent strategy should favor broadly compatible, polar aprotic vehicles, validated empirically.

Primary vehicles (general practice)

• DMSO (dielectric constant ~47, literature): Gold-standard vehicle for diverse chemotypes; high solvating power and miscible with water at experimental percentages. Ensure anhydrous grade for long-term stocks.
• DMF (ε ~37, literature): Strong solubilizer; consider toxicity and hygroscopicity; less preferred for biological assays.
• Acetonitrile (ε ~37, literature): Useful co-solvent; lower viscosity than DMSO; check assay tolerance.
• Ethanol/Isopropanol: Good for moderately polar organics; maintain consistent final % to protect cells/enzymes.

Aqueous dilution

• Prepare concentrated stock in a primary vehicle (commonly DMSO), then dilute into assay buffer (e.g., PBS, HBSS, HEPES buffers) keeping the final organic solvent fraction constant across wells/conditions (often 0.1–1% v/v in bioassays; optimize locally).
• Pre-wet plastic labware with vehicle/buffer to reduce compound adsorption, especially for lipophilic or cationic species.

Troubleshooting precipitation

• Warm gently (≤37°C) and sonicate shortly to aid dissolution; avoid prolonged heating.
• Use co-solvent systems (e.g., DMSO + aqueous buffer + a small fraction of ethanol/PEG400) if assay-compatible.
• Adjust pH only if the compound is known to be ionizable; absent such knowledge, avoid aggressive pH shifts.

Documentation

• Record exact solvent grade, water content, and final % vehicle in all assays to ensure reproducibility.

Storage and Reconstitution

• Storage conditions (item-specific): Store at −80°C. Shipments are made on dry ice packs + cold packs; re-establish −80°C storage immediately upon receipt.

Best practices (general)

• Container: Keep tightly sealed in moisture-resistant vials. Use desiccant and protect from light until compound-specific photostability is known.

• Aliquoting: Prepare single-use aliquots to minimize freeze–thaw cycles. Label with compound ID, lot, concentration (if in solution), solvent, and date.

• Reconstitution: If supplied as a solid, dissolve in an appropriate anhydrous solvent (commonly DMSO) to prepare a concentrated stock. Mix gently; avoid vigorous shaking that can introduce moisture in hygroscopic solvents. If particulate persists, warm to room temperature and briefly sonicate; sterile-filter (0.2 µm, low-binding) only if required by your application.

• Handling frozen stocks: Thaw on ice, mix gently, and keep exposure to ambient temperature brief. Do not refreeze partially thawed containers; discard or use immediately to avoid concentration drift from freeze-concentration effects.

• Stability: Item-specific shelf life and solution stability are Not specified for this item; refer to CoA/Spec Sheet. Verify stability experimentally for your conditions (e.g., HPLC re-check after 24–48 h at assay temperature).

• Research Use Note: For research use only.

Structure and Identity

Professional research compound supplied for screening and discovery workflows.

• SKU: A655672
• Product Name: ACP-5862
• CAS: 2230757-47-6
• PubChem CID: 135177281
• Category: Small-molecule compound library member (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.
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.

Structural description

• Item-specific structural features (functional groups, ring systems, stereochemistry): Not specified for this item; refer to CoA/Spec Sheet.
• Without a disclosed structure, the compound should be handled as a proprietary/undisclosed small molecule. Use the batch-specific Certificate of Analysis (CoA) for definitive identity confirmation (e.g., LC–MS, 1H NMR, HPLC purity) when provided.

Notes for identity management

• Track by CAS, CID, SKU, and lot number in ELNs/LIMS.
• If structure is later provided, document key features (heteroatoms, potential ionizable centers) to inform solubility and storage strategy.
• For analytical confirmation, orthogonal methods (LC–MS, HRMS, NMR, FTIR) are recommended where required by your QA system.

Synthetic Utility

This product is offered as a finished small molecule for screening and analytical use; it is not positioned as a general synthetic reagent or building block in this listing.

• Functional groups and reactivity: Not specified for this item; refer to CoA/Spec Sheet. Without knowledge of functional groups, no reliable guidance can be offered on typical transformations (e.g., couplings, alkylations, reductions).
• Derivatization considerations: If structural information becomes available and derivatization is desired (e.g., to install reporter tags or linkers), evaluate site-selectivity, stability of core scaffolds, and compatibility with proposed conditions using micro-scale test reactions.
• Analytical support: For method development or impurity profiling, the compound may serve as a reference standard once identity/purity are confirmed; retention time windows and MS transitions should be established empirically.

If you require a functionalized analog or a particular salt/polymorph suitable for synthesis or conjugation, contact technical support with your application details for feasibility and lead time.

Target Specificity

• Target/Pathway: Not specified for this item; refer to CoA/Spec Sheet or internal screening results.
• Mode of action: Not specified for this item; refer to CoA/Spec Sheet.
• Selectivity profile and off-targets: Not specified for this item; refer to CoA/Spec Sheet.

Notes

• If used in screening, any target specificity claims must be established by your own data (e.g., enzymology, binding assays, chemoproteomics). Include appropriate counterscreens and orthogonal confirmatory methods to mitigate artifacts.
• No clinical or diagnostic claims are made for this product.