TAK-071 - Moligand™, 10 mM in DMSO , CAS No.1820812-16-5

CAS: 1820812-16-5 Cat. No.: T1495417 Summenformel: C₂₄H₂₄FN₃O₃ Molekulargewicht: 421.46

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

TAK-071 is a novel, potent and highly selective muscarinic acetylcholine receptor 1 (M1R) positive allosteric modulator. EC 50 of TAK-071 M1R agonist activities is 520 nM.

Specifications

Spezifikationen & Reinheit

Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Produkteigenschaften

ALogP

2.7

Namen und Kennungen

Isomere SMILES

CC1=C(C2=C(C=C1CC3=CC=C(C=C3)N4C=CC=N4)C(=O)N(C2)[C@H]5COCC[C@@H]5O)F

Alternative CAS-Nummer

1820812-16-5

MeSH-Eintrag

4-fluoro-2-((3S,4S)-4-hydroxytetrahydro-2H-pyran-3-yl)-5-methyl-6-(4-(1H-pyrazol-1-yl)benzyl)-2,3-dihydro-1H-isoindol-1-one;TAK-071

Molekulargewicht

421.46

Application Protocols

No application protocols or validated methods were supplied in the Product Data for this item.

General, non-specific guidance for small-molecule screening (to be adapted by the user):

• Prepare a concentrated DMSO stock (e.g., 10 mM), confirm dissolution visually, and store aliquots at −80 °C.
• Immediately before use, thaw on ice or at ambient temperature, mix, and perform serial dilutions in DMSO to minimize precipitation, then dilute into assay buffer keeping constant vehicle concentration.
• Include vehicle-only and positive-control wells; run at least triplicate technical replicates per concentration.
• Record lot number, stock concentration, dilution scheme, and assay plate map for traceability.

For authoritative, item-specific protocols (e.g., WB/IHC/IF/FC for antibodies), refer to the product CoA or contact Technical Support.

Biological Roles

The following reflects literature/general knowledge about the chemical name “TAK-071” as a research ligand. These statements are not item-specific specifications and are provided solely to guide experimental planning. No medical or clinical claims are made.

• Mechanistic class (literature): TAK-071 is reported as a selective positive allosteric modulator (PAM) of the muscarinic M1 acetylcholine receptor, used as a tool compound in cholinergic signaling research and CNS discovery programs.
• Research utility: Serves as a reference modulator to explore M1-related signal transduction, biased signaling, receptor reserve, and probe dependence in recombinant and native systems.
• Typical in vitro readouts: Calcium mobilization, phosphoinositide turnover, ERK phosphorylation, or BRET-based assays in cells expressing human M1 receptors; selectivity profiling versus M2–M5 is commonly reported in the literature.
• Counterscreens: Off-target assessments (e.g., hERG binding, CYP inhibition, kinome panels) are customary in probe qualification but must be verified against the specific lot/data you generate.
• Formulation note: For receptor assays, maintain consistent DMSO content and confirm that vehicle alone does not alter basal receptor activity.

Important: Exact potencies (EC50/AC50), efficacy (fold shift), kinetic parameters, and selectivity ratios vary by system and method. Users should consult primary literature and validate performance under their assay conditions.

Buffer Applications

This item is a small-molecule research ligand rather than a buffering reagent. It is not used to set or maintain pH. For assays involving this compound, select buffers based on the biological system (e.g., HEPES or PBS for cell-based assays) and confirm compound stability and solubility in the chosen buffer with the intended DMSO percentage.

Green Alternatives

Green chemistry considerations are generally less applicable to a tool-compound ligand than to commodity solvents or reagents. Nevertheless, you can reduce environmental impact in assay and analytical workflows:

• Solvent minimization: Use the lowest feasible DMSO stock concentration that maintains stability to reduce solvent volumes in dilutions and waste streams.
• Micro-scale operations: Miniaturize assays (e.g., 384–1536 well formats) to cut solvent and consumable usage.
• Greener cosolvents: Where compatible, consider ethanol or water-rich vehicles over acetonitrile/DMF. Validate biological tolerance first.
• Waste segregation: Collect DMSO/organic mixtures separately; avoid halogenated solvents unless methodologically required.
• Energy use: Exploit plate-based, room-temperature incubations when scientifically justified to reduce HVAC and equipment load; maintain cold-chain only as needed for compound integrity.

Trade-offs:

• DMSO remains the most practical solvent for diverse small molecules; greener alternatives may compromise solubility or assay performance. Any switch should be validated for signal, variability, and compound recovery.

Summary: While no direct “green substitute” exists for the compound itself, greener operational choices in dissolution, dilution, assay scaling, and waste handling can meaningfully reduce footprint.

Pharmaceutical Uses

Formulation/analytical context (no therapeutic claims):

• Role in R&D: TAK-071 is often employed as a reference or tool compound in discovery and preclinical research to benchmark M1 receptor modulation assays and evaluate SAR. It may be included in screening decks or used as a system control for assay qualification.
• Reference standard: Can serve as an in-house analytical reference (e.g., LC–MS retention time, method suitability) when developing bioanalytical assays. Authenticate identity and purity prior to use as a standard.
• Solid/solution handling: For plate-based screening, compounds are frequently distributed as DMSO solutions (e.g., 10 mM) or as dry films; robust documentation of concentration, purity, and stability is essential for regulated workflows.
• Pharmacopeial status: Not specified for this item; no compendial monograph is indicated. Users should establish fit-for-purpose specifications for internal projects.

Practical notes:

• Track freeze–thaw cycles and store master stocks at qualified ultra-low temperatures to preserve integrity.
• Evaluate container adsorption and light sensitivity empirically; consider amber vials and low-bind plastics as appropriate.

Physical Properties

Only item-specific values from the Product Data are listed below; additional values are provided as literature/general guidance when available.

Item-specific (from Product Data):

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

Common lab handling properties (general/literature guidance, not item specifications):

• Physical state for library ligands: typically delivered as a solid or film in vials/plates, or as a DMSO solution aliquot; confirm on label/CoA.
• Solubility practice: stock solutions are commonly prepared in DMSO (e.g., 10–50 mM) for screening and then diluted into assay buffer. Actual solubility limit should be verified experimentally.
• Melting point, boiling point, density, logP/logD, pKa, and refractive index: Not specified for this item; consult literature databases or determine experimentally as needed.

Notes for use:

• If preparing high-concentration DMSO stocks, visually confirm clarity after dissolution and again after freeze–thaw. If precipitation is observed upon aqueous dilution, adjust final DMSO percentage, add co-solvent (e.g., PEG-400 or ethanol), or reduce concentration.
• For analytical characterization (LC–MS/UPLC), begin with a generic 5–95% acetonitrile/water (0.1% formic acid) gradient to assess retention and purity; adapt as needed based on observed polarity.
• For solid-state handling, minimize exposure to ambient humidity and light until basic stability is confirmed.

Quality and Grades

• Grade/Purity: Moligand™ (as listed for this SKU). Moligand is Aladdin Scientific’s designation for small-molecule ligands supplied for screening, chemical biology, and SAR workflows. It emphasizes reliable identity and suitable purity for in vitro discovery research.

What Moligand™ typically entails (general description; not a specification):

• Intended for research use in biochemical, cellular, or biophysical assays (not for human or veterinary use).
• Provided with identity verification (e.g., NMR/LC–MS) appropriate to a discovery compound. Assay-ready formats (dry film or DMSO solution) may be available depending on lot.
• UV cutoff, trace metal content, water/peroxide content, and chromatographic baselines are not controlled to solvent-grade standards; if you require specialized analytical grades, request a custom specification.

Item-specific notes:

• Purity percentage, exact analytical methods, and acceptance criteria: Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers or additives: Not specified for this item; refer to CoA/Spec Sheet.

Practical guidance:

• For screening campaigns, qualify the lot in a pilot assay to confirm signal window and absence of assay-interfering impurities.
• For structure-enabled work, obtain or request full analytical documentation (spectra, chromatograms) and confirm registry data (CAS/CID) alignment before internal registration.

Reaction and Applications

This product is supplied as a research ligand for screening and chemical biology; it is not typically used as a synthetic reagent or catalyst.

Applicable research applications (general guidance for discovery ligands; not item-specific claims):

• In vitro biochemical assays: evaluation as a reference or tool compound in receptor or enzyme modulation studies; benchmarking assay performance and signal windows.
• Cellular assays: probe-level studies to assess pathway engagement, potency shifts under different conditions, and off-target profiling (e.g., counterscreens for PAINS/assay interference when relevant).
• Biophysical assays: binding assessment by SPR, MST, DSF, ITC, or NMR if solubility permits; confirm buffer and DMSO tolerance.
• ADME characterization: determination of solubility, lipophilicity, permeability, microsomal stability, and plasma protein binding to inform handling and dosing in vitro.

Not a synthetic building block:

• No named reactions or transformations are specifically associated with TAK-071 in a preparative context. If derivatization or linker installation is planned (e.g., for PROTACs/bioconjugates), confirm functional handles and stability from the authenticated structure before attempting chemistry.

Workflow tips:

• Establish a validated dilution scheme to avoid precipitation during serial dilutions.
• Include vehicle controls matching final DMSO content.
• Record lot, concentration verification (UV/LC–MS if chromophore present), and freeze–thaw count for data integrity.

Reaction Conditions

Not typically applicable. TAK-071 is supplied as a research ligand for biochemical and cellular assays, not as a reagent for organic transformations. No preparative reaction conditions, catalysts, or yields are associated with its use in the lab.

For assay use (general guidance):

• Stock preparation: Dissolve in anhydrous DMSO to an assay-suitable concentration (e.g., 10–50 mM as solubility allows). Verify concentration by weight and, if needed, by UV or LC–MS.
• Working concentrations: Determine empirically via titration in your specific assay system. Maintain constant vehicle (DMSO) across all wells/tubes.
• Temperature/time: Follow the biology protocol (e.g., 15–60 min preincubation at 25–37 °C) appropriate for receptor modulation studies.

These are general practices and not specifications; consult your assay SOPs for definitive conditions.

Safety and Handling

Safety information specific to this catalog item has not been provided. Always consult the product label, SDS, and institutional protocols before use.

Item-specific (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 −80 °C.
• Shipped In: Dry ice packs + cold packs.

General laboratory safety guidance for small-molecule discovery ligands (not product-specific):

• PPE: lab coat, safety glasses, and appropriate chemically resistant gloves. Handle powders/films in a fume hood to avoid inhalation and dust generation.
• Incompatibilities: Avoid strong oxidizers and strong acids/bases until compatibility is known. Keep away from ignition sources if the solvent carrier is flammable (e.g., DMSO/ethanol).
• First aid overview: In case of contact, rinse affected area with water; remove contaminated clothing. If inhaled, move to fresh air. Seek medical attention per SDS guidance.
• Spill response: Absorb liquid spills with inert material; gently sweep/collect solids while minimizing dust. Dispose of waste according to institutional hazardous waste procedures.
• Stability considerations: Many discovery ligands can be sensitive to hydrolysis, oxidation, or photodegradation. Work quickly at room temperature, protect from light when prudent, and return to cold storage promptly.

Authoritative safety data reside in the SDS; the above are general best practices only.

Solvent Selection

Given the use of TAK-071 as a discovery/screening ligand, solvent selection is driven by assay needs and solubility behavior.

General guidelines (not item specifications):

• Primary stock solvent: DMSO is the de facto choice for small-molecule screening stocks due to broad solvency and compatibility with most biochemical and cell-based assays at ≤0.1–1% v/v final.
• Co-solvents: Ethanol or acetonitrile can assist dissolution but may be less tolerated by cells; verify assay compatibility. PEG-400 (low %) can help maintain solubility upon aqueous dilution.
• Buffers: For aqueous working solutions, use assay buffer with consistent ionic strength and pH; include 0.01–0.05% nonionic surfactant (e.g., Pluronic F-68 or Tween 20) when adsorption or precipitation is observed.
• Polarity expectations: Discovery ligands often exhibit moderate lipophilicity; anticipate a need for some organic cosolvent during dilutions to maintain homogeneity.

Selection compared with alternatives:

• DMSO vs DMF: DMSO is generally preferred in biology due to lower volatility and better biocompatibility at low percentages; DMF is less favored for live-cell work.
• DMSO vs 100% aqueous: 100% aqueous is ideal for some polar ligands but can induce precipitation for hydrophobic scaffolds; maintain a small DMSO residual (e.g., 0.1–0.5%) to mitigate.

Practical tips:

• Warm gently (ambient to 37 °C) and vortex/sonicate to assist dissolution. Filter 0.22 µm if particles persist and assay permits. Document the final DMSO percentage across all test wells.

Storage and Reconstitution

Item-specific conditions (from Product Data):

• Storage Conditions: Store at −80 °C.
• Shipped In: Dry ice packs + cold packs.

General handling and reconstitution guidance for small-molecule ligands (not item-specific specifications):

• Upon receipt: Keep the container closed and at −80 °C until first use. Allow the vial to equilibrate to room temperature in a desiccated environment before opening to minimize moisture ingress and condensation.
• Aliquoting: If supplied as a solid/film, prepare a concentrated DMSO stock (e.g., 10–50 mM as solubility allows). Split into single-use aliquots in low-bind, amber vials or plates to avoid multiple freeze–thaw cycles.
• Freeze–thaw: Minimize cycles. Thaw quickly, mix, and return unused aliquots promptly to −80 °C. Record the number of freeze–thaw events per aliquot.
• Light/moisture: Protect from light and ambient humidity unless stability data confirm insensitivity. Use inert gas backfill (argon or nitrogen) after opening if long-term storage is anticipated.
• Stability: Long-term stability, solution stability in DMSO, and tolerance to room-temperature storage are Not specified for this item; verify empirically and consult the CoA/Spec Sheet.
• Disposal: Follow institutional guidelines for disposal of organic solvent solutions and small-molecule waste.

For plate-based shipments, maintain the cold chain on arrival and upon any on-site replication or reformatting to preserve integrity.

Structure and Identity

Overview for a small-molecule screening ligand (Moligand series) supplied for research use.

• SKU: T1495417 (Aladdin Scientific Moligand series)
• Product Name: TAK-071
• CAS: 1820812-16-5 (literature identifier)
• PubChem CID: 92042879 (literature identifier)
• 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 features (literature, high-level, non-specification):

• TAK-071 is described in the literature as a small-molecule ligand used in CNS-targeted discovery campaigns, frequently referenced as a selective modulator probe for muscarinic receptor biology. Detailed 2D connectivity, stereochemistry (if any), and exact functional group pattern should be confirmed against an authenticated structure record (CoA/SDS/PubChem primary record) prior to use in structure-based design or informatics pipelines.

2D structure description (general guidance):

• As an advanced discovery ligand, the molecule typically comprises heteroatom-rich pharmacophoric elements arranged on an aromatic/heteroaromatic framework. Confirm ring count, heteroatom identity, and substitution pattern from the certificate of analysis before drawing or encoding the structure in ELNs or registration systems.

Synthetic Utility

This product is intended as a research ligand and is not typically used as a synthetic building block.

• Functional group reactivity: Without an authenticated structural map for this specific lot, no claims can be made about derivatization handles (e.g., amines, phenols, halides). If conjugation or probe derivatization (e.g., fluorophore attachment, linker installation) is desired, obtain the verified structure and assess compatibility with planned chemistry.
• Retrosynthetic value: Limited, as the compound is a finished, target-focused ligand rather than a commodity synthon.
• Analytical chemistry: From a synthetic perspective, the compound may be used to develop or challenge purification and analytical methods (e.g., optimizing LC gradients, detector wavelength selection) rather than to participate in transformations.

Recommendation: If you plan SAR expansion or analog synthesis around the TAK-071 scaffold, consult primary literature and secure a definitive structural representation (including stereochemistry) before route design. Confirm that any protective group strategy and late-stage diversification accommodate the molecule’s stability profile.

Target Specificity

Only product-data-sourced target attributes may be listed here. No target details were provided in the Product Data.

• Antigen/Target name: Not specified for this item; refer to CoA/Spec Sheet.
• Epitope/Binding site: Not specified for this item; refer to CoA/Spec Sheet.
• Species reactivity / selectivity panel: Not specified for this item; refer to CoA/Spec Sheet.
• Clone/Isotype (for biologics): Not applicable.

Note: While literature may describe TAK-071 as a tool compound in cholinergic receptor research, any target-specific claims for this catalog item should be verified independently by the end user.