PF-06250112 , CAS No.1609465-89-5

CAS: 1609465-89-5 Cat. No.: P1451768 PubChem CID: 90118673

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

PF-06250112 is a potent, highly selective, orally bioavailable BTK inhibitor with an IC 50 of 0.5 nM, shows inhibitory effect toward BMX nonreceptor tyrosine kinase and TEC with IC 50 s of 0.9 nM and 1.2 nM, respectively.

Specifications

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

名前と識別子

• カノニカル・スマイル: C1CC(CN(C1)C#N)N2C(=C(C(=N2)C3=CC=C(C=C3)OC4=C(C=C(C=C4)F)F)C(=O)N)N
• IUPAC Name: 5-amino-1-[(3S)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
• InChIKey: SQFDBQCBXUWICP-HNNXBMFYSA-N
• INCHI: 1S/C22H20F2N6O2/c23-14-5-8-18(17(24)10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m0/s1
• 異性体SMILES: C1C[C@@H](CN(C1)C#N)N2C(=C(C(=N2)C3=CC=C(C=C3)OC4=C(C=C(C=C4)F)F)C(=O)N)N
• PubChem CID: 90118673
• MeSH用語: 5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-(2,4-difluorophenoxy)phenyl)-1H-pyrazole-4-carboxamide;PF-06250112

Application Protocols

No validated application protocols are provided for PF-06250112 in the Product Data. The following is general, non item-specific guidance for preparing small-molecule stocks for research assays.

• Item-specific facts (from Product Data):

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

• General protocol: Preparing DMSO stock and working solutions (literature/general)

  1. Allow vial to equilibrate to room temperature inside a desiccator to minimize condensation.
  2. In a fume hood, quickly weigh the required amount using anti-static measures; record mass to 0.1 mg.
  3. Add anhydrous DMSO to achieve a target concentration (e.g., 10–50 mM). Vortex and sonicate as needed to fully dissolve.
  4. Pass through a 0.22 µm PTFE syringe filter if particulate is observed and if chemically compatible.
  5. Aliquot into low-bind, amber vials or 96-well plates to minimize freeze–thaw. Label with compound ID, concentration, date, and operator.
  6. Store aliquots at -20°C (per Product Data). Avoid repeated freeze–thaw cycles.
  7. For assays, dilute the DMSO stock into buffer or media to the desired final concentration, keeping DMSO ≤0.1–0.5% v/v unless validated otherwise.

• QC checks:

  • Confirm concentration by UV–Vis (if chromophore present) or LC–MS against calibration standards. Reassess integrity periodically via LC–MS.

• Note: Replace with item-specific instructions if provided on the CoA/Spec Sheet.

Biological Roles

No biological target, pathway, or mechanism is provided in the Product Data for PF-06250112. Accordingly, specific biochemical functions cannot be claimed for this item.

• Item-specific facts (from Product Data):

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

• General considerations for small-molecule research compounds (literature/general):

  • Such compounds may be evaluated in discovery settings for interactions with enzymes, receptors, transporters, or protein–protein interfaces; any role is strictly assay- and structure-dependent.
  • If using in cell-based systems, determine cytotoxicity windows (e.g., CellTiter-Glo, resazurin) and confirm on-target vs off-target effects with orthogonal assays.
  • Establish physicochemical drivers (solubility, permeability, stability) that influence biological readouts; assay artifacts (aggregation, redox cycling, fluorescence interference) should be ruled out with controls (detergent tests, redox counterscreens, spectral scans).

• Documentation and compliance:

  • This product is labeled For research use only and is not intended for diagnostic, therapeutic, or clinical applications. Any mention of potential targets or pathways must be supported by primary data for the exact lot and structure.

• Recommendation:

  • Consult the CoA/Spec Sheet and internal data packages before assigning biological roles; include appropriate positive/negative controls and reference standards in all experiments.

Buffer Applications

PF-06250112 is a small-molecule research compound, not a buffering reagent. Therefore, conventional buffer preparation and buffering capacity discussions do not directly apply.

• Item-specific facts (from Product Data):

  • Buffer-related specifications: Not specified for this item; refer to CoA/Spec Sheet.

• Practical notes (general):

  • When preparing aqueous working solutions for assays, dissolve the compound first in a miscible organic co-solvent (commonly DMSO) and then dilute into the desired buffer (e.g., PBS, HEPES, or Tris) while monitoring for precipitation.
  • Verify compound stability across relevant pH values; if pH sensitivity is suspected, run a pH–stability scan (e.g., pH 5–9) by LC–MS after incubation at assay temperature.

• Assay compatibility:

  • Some buffers (e.g., high phosphate) can suppress certain MS signals or interact with metals; align buffer choice with your detection method and any target cofactor requirements.

• Summary:

  • Use standard biological buffers tailored to your assay. PF-06250112 itself does not provide buffering action, and no buffer formulation is specified for this product.

Green Alternatives

As PF-06250112 is a research compound rather than a process solvent or reagent, “green alternative” considerations mainly concern solvent choices and waste minimization during handling and analysis.

• Item-specific facts (from Product Data):

  • No synthesis route or solvent recommendations provided for this item.

• Greener handling strategies (general):

  • Prefer water-rich assay media with minimal DMSO carryover (≤0.1–0.5%) where biologically and analytically feasible.
  • When organic solvents are required, consider bio-based solvents (e.g., Cyrene, 2-MeTHF, ethyl lactate) for preparative work if the compound is stable and soluble.
  • Use ACN/water over chlorinated solvents for analytical HPLC; avoid halogenated waste when possible.

• Comparison (general solvent context):

  • 2-MeTHF vs THF: lower peroxide risk and renewable origin; check solubility and UV background.
  • CPME vs Et2O: higher boiling point, lower peroxide formation; evaluate extractive performance.
  • EtOAc vs DCM: reduced toxicity and greener profile; may require longer extraction times.

• Operational improvements:

  • Scale reactions and assays to the minimum effective volume; consolidate analytical runs; employ microplate formats to cut solvent use.
  • Implement closed-cap autosampler vials and waste segregation to simplify solvent recycling.

• Caveat: All substitutions must be validated for compound stability, solubility, and assay performance for PF-06250112.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or manufacturing use is provided for PF-06250112. This item is supplied strictly for research use and is not intended for clinical or therapeutic applications.

• Item-specific facts (from Product Data):

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

• General notes (literature/general):

  • In discovery workflows, small molecules like PF-06250112 may serve as reference standards in analytical method development or as tool compounds during preclinical research. Such use remains non-GMP unless otherwise stated.
  • If considered for regulated work (e.g., GLP assays), additional qualification is required: identity/purity verification, validated analytical methods, and stability studies (accelerated and long-term) per ICH guidelines—none of which are implied for this listing.

• Formulation research context:

  • For in vitro and preclinical explorations, working solutions are often prepared in DMSO and diluted into vehicles appropriate to the test system. Any in vivo or clinical context is outside the permitted scope of use.

• Disclaimer:

  • No clinical, diagnostic, or therapeutic claims are made or should be inferred for this product.

Physical Properties

Item-specific physical constants have not been provided for this listing.

• Item-specific facts (from Product Data):

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

• Literature/computed properties (general guidance only; do not use as specifications):

  • Without a disclosed structure, values such as melting point, boiling point, logP/logD, pKa, refractive index, and density cannot be stated. Obtain these from the supplied CoA/SDS or measure as needed (DSC for mp, LC–MS for exact mass, potentiometric or spectrophotometric methods for pKa).

• Practical notes for handling typical screening compounds (general):

  • Many drug-like small molecules are solid and are prepared as 10–50 mM DMSO stock solutions for screening; verify solubility experimentally at working concentrations.
  • If hygroscopicity or polymorphism is a concern, run Karl Fischer for water content and PXRD for form confirmation prior to sensitive work.

• Key reminder: Treat any numbers from external databases as literature values until confirmed by the item’s CoA/Spec Sheet for this exact lot.

Quality and Grades

The Product Data do not list a specific grade or purity; treat this as a research-grade screening compound unless otherwise specified on the CoA.

• Item-specific facts (from Product Data):

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

• What “research grade” typically implies (general):

  • Suitable for discovery research, screening, and chemical biology. Purity is commonly assessed by HPLC/UPLC area% and identity by LC–MS and/or 1H NMR. Impurity profiles (residual solvents, inorganics) may not meet GMP or pharmacopeial monograph requirements.

• Recommended quality verification for this item:

  • Request CoA with: HPLC purity, retention time, chromatogram, LC–MS spectrum (with adducts/isotopes), and 1H NMR (and 13C if available).
  • If UV-critical assays are planned, obtain a UV–Vis trace to assess low-level chromophoric impurities; for quantitative work, perform an in-house qNMR or establish a calibration against a certified reference material.
  • If metal-catalyzed steps were used in synthesis (unknown here), screen for residual metals by ICP-MS when biological assays are metal-sensitive.

• Stabilizers/additives:

  • None stated for this item. If present (e.g., BHT), they will be listed on the CoA. Stabilizers can affect bioassays and analytical baselines.

• Documentation caveat:

  • Where a value is not provided above, it is “Not specified for this item; refer to CoA/Spec Sheet.”

Reaction and Applications

This product is positioned as a small-molecule research compound rather than a synthetic reagent; no specific reaction roles are listed in the Product Data.

• Item-specific facts (from Product Data):

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

• General research applications for catalog small molecules (literature/general):

  • Use in biochemical or cell-based screening as a tool compound or hit candidate. Prepare validated stock solutions and establish dose–response relationships (e.g., 8–12-point curves) when target assays are available.
  • Serve as a reference standard in analytical development (LC–MS quantitation, retention marker) once identity and purity are confirmed.
  • Employed in probe development workflows (if functional handles are present) via late-stage derivatization for immobilization or fluorescence tagging; structure-dependent and requires confirmed functional groups.

• Practical considerations:

  • Verify stability during assay incubation (pH, temperature, light). Run pre- and post-assay LC–MS to check integrity.
  • If adsorption to plastics is suspected, include carrier proteins (e.g., 0.1% BSA) or use low-bind labware, subject to assay constraints.
  • For kinetic studies, establish compound depletion in microsomes or plasma only within research-use contexts; avoid clinical inferences.

• Note: Without a disclosed structure or target, no specific reaction chemistry or mechanistic application can be asserted for this item.

Reaction Conditions

No reaction conditions specific to PF-06250112 are provided, and this product is not positioned as a reagent or catalyst.

• Item-specific facts (from Product Data):

  • Reaction/catalysis role: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance (literature/general) relevant to handling in laboratory workflows:

  • For solution preparation, dissolve in DMSO or other suitable solvent; sonication and mild warming (≤40°C) can aid dissolution if compatible with stability.
  • During assay incubations, typical ranges are room temperature to 37°C; verify thermal stability by pre- and post-incubation LC–MS.
  • For analytical method development, start with reverse-phase HPLC gradients (ACN/H2O or MeOH/H2O) with volatile modifiers for MS detection.

• Caution:

  • Do not assume participation in named reactions or catalytic processes without structural confirmation. Any “reaction conditions” should be developed empirically based on the confirmed structure of PF-06250112.

• Summary:

  • This tab is largely not applicable to a final small-molecule tool compound without reagent functionality.

Safety and Handling

Safety data specific to this item have not been provided; follow standard small-molecule handling practices and consult the SDS.

• Item-specific facts (from Product Data):

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

• General laboratory precautions (literature/general):

  • Use PPE: lab coat, nitrile gloves, and safety glasses. Handle powders in a fume hood to avoid inhalation and dust exposure.
  • Avoid contact with skin and eyes; wash thoroughly after handling. Do not pipette by mouth. Prevent aerosol generation when weighing.
  • Incompatibilities are structure dependent; in absence of structure, avoid reactive extremes (strong oxidizers or reductants) until stability is confirmed by CoA/SDS.

• First aid overview (general):

  • Skin/eye contact: rinse with water for at least 15 minutes. Inhalation: move to fresh air. Ingestion: rinse mouth; seek medical attention. Always bring the SDS to medical personnel.

• Spill and disposal (general):

  • Small spills: absorb with inert material, collect for disposal. Dispose according to local regulations for organic laboratory chemicals.

• Documentation: For authoritative safety information, defer to the SDS accompanying the lot.

Solvent Selection

With no structural or solubility data provided, solvent choice should be established empirically, starting with broadly compatible screening solvents.

• Item-specific facts (from Product Data):

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

• General guidance for small-molecule screening stocks (literature/general):

  • Start with DMSO for concentrated stocks (10–50 mM). If precipitation occurs on aqueous dilution, reduce DMSO carryover (e.g., to 0.1–0.5%) and add co-solvents such as PEG-400, ethanol, or Tween 80 as assay-compatible.
  • Alternative organic solvents: DMF, acetonitrile, or methanol for analytics; ethyl acetate, THF, or acetone for workup or extractions, subject to compound stability.

• Practical screening workflow:

  • Perform a mini solubility screen (room temp): DMSO, MeOH, ACN, buffer pH 7.4 with 1% DMSO. Inspect for clarity after 30–60 minutes and post-sonication.
  • For HPLC method dev, begin with ACN/water or MeOH/water gradients with 0.1% formic acid or 10 mM ammonium acetate; adjust based on retention and ionization.

• Small comparison (general):

  • DMSO: highest solvating power, excellent for LC–MS; may affect biology above 0.5–1%.
  • DMF: strong solvent; higher toxicity/volatility concerns.
  • MeOH/EtOH: protic, good for UV; can alter bioassays at higher %.

• Always confirm solvent compatibility with your specific assay, materials, and detection method.

Storage and Reconstitution

Storage and preparation guidance for maintaining integrity of PF-06250112 as a research compound.

• Item-specific facts (from Product Data):

  • Storage Conditions: Store at -20°C.
  • Shipped In: Ice chest + ice pads.
  • Appearance / Solubility / Stabilizer: Not specified for this item; refer to CoA/Spec Sheet.

• General storage recommendations (literature/general):

  • Keep the primary container tightly closed under dry, inert atmosphere if possible, especially for moisture- or oxygen-sensitive compounds (status unknown here).
  • Protect from light until photostability is known; use amber vials.
  • Minimize freeze–thaw by aliquoting solutions. For solids, consider desiccated storage with a fresh desiccant pack.

• Reconstitution guidance (general):

  • For stock solutions, DMSO is typically preferred (10–50 mM). Verify complete dissolution visually and, if needed, by analytical confirmation.
  • If aqueous working solutions are required, dilute the DMSO stock slowly into buffer with gentle mixing; check for precipitation and adjust co-solvent percentage accordingly.

• Stability monitoring:

  • Periodically check by LC–MS/HPLC for degradation or precipitation after storage. Document lot number, storage time, and conditions.

• Reminder:

  • Where specific values (e.g., water content, exact solubility, extinction coefficient) are needed, they are Not specified for this item; refer to CoA/Spec Sheet.

• Use restriction:

  • For research use only.

Structure and Identity

Brief overview: PF-06250112 is a cataloged small-molecule research compound suitable for screening and chemical biology workflows. Item-specific structural identifiers are limited in the provided Product Data.

• Item-specific facts (from Product Data):

  • SKU: P1451768
  • Product Name: PF-06250112
  • CAS: 1609465-89-5
  • PubChem CID: 90118673
  • InChIKey: 342438 (as provided in Product Data)
  • 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.

• Literature/general notes (no item-specific claims):

  • PF- designations are typically internal program codes used in discovery portfolios; without an explicit structure or formula, functional groups, ring systems, or stereochemistry cannot be described.
  • For computational use (docking, QSAR), obtain a verified structure file (SDF/MOL) directly from the Certificate of Analysis or a trusted database keyed by CAS 1609465-89-5.

• Practical identity guidance:

  • Cross-verify identity using at least two orthogonal identifiers (e.g., CAS and CID) and reference spectra (1H NMR, LC–MS) from the CoA before critical studies.
  • If you maintain internal compound registration, link this item via CAS and your inventory barcode; update with structural metadata once the CoA structure is received.

Synthetic Utility

PF-06250112 is offered as a final small-molecule research compound rather than a building block; no reactive handles or functional group data are provided to support its use in synthetic transformations.

• Item-specific facts (from Product Data):

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

• General possibilities (structure-dependent, literature/general):

  • If the structure includes derivatizable sites (e.g., aryl halides, amines, acids), it could be adapted for probe synthesis (biotinylation, fluorophore conjugation) or immobilization for affinity chromatography. Such uses require confirmed functional groups and stability data.
  • Without a known structure, planning cross-couplings, amidations, or late-stage C–H functionalizations is speculative and not recommended.

• Recommended practice:

  • Treat PF-06250112 as a tool compound or standard rather than a synthon. For any derivative work, obtain the full structure and confirm reactivity via small-scale trials with parallel analytical monitoring (LC–MS, NMR).

• Conclusion:

  • No specific synthetic utility can be claimed for this item based on the current Product Data. Consult the CoA/Spec Sheet for structural details before attempting derivatization.

Target Specificity

No target, affinity, or selectivity information is provided in the Product Data for PF-06250112.

• Item-specific facts (from Product Data):

  • Target/Pathway: Not specified for this item; refer to CoA/Spec Sheet.
  • Species reactivity, isoforms, or off-target panels: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance (literature/general):

  • If used as a tool compound in biochemical assays, establish on-target potency (e.g., IC50/Ki/EC50) and selectivity using orthogonal readouts and, where applicable, a counterscreen panel to reveal promiscuity or assay interference.
  • Consider PAINS and aggregator checks, spectral interference scans, and redox/chelation artifacts before drawing mechanistic conclusions.

• Documentation:

  • Any claims of specificity must be substantiated with peer-reviewed data or internal reports for the exact compound structure and lot. None are provided in this listing.