Emraclidine - ≥99% , CAS No.2170722-84-4

CAS: 2170722-84-4 Cat. No.: E647499 Fórmula: C₂₀H₂₁F₃N₄O Peso molecular: 390.40 Número EC: 878-333-3 PubChem CID: 140830653

CALIDAD & PUREZA ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Emraclidine (CVL-231) is a muscarinic M4 receptor positive allosteric modulator (WO2018002760, compound 11). Emraclidine can be used for the research of neurological diseases

In Vitro

Emraclidine is a muscarinic M4 receptor positive allosteric modulator. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:Muscarinic M4 Receptor

Especificaciones

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

Emraclidine (CVL-231) is a muscarinic M4 receptor positive allosteric modulator (WO2018002760, compound 11). Emraclidine can be used for the research of neurological diseases.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

MODULATOR

Pureza

≥99%

Nombres e identificadores

Isómeros SMILES

CC1=CC(=NC2=C1CN(C2)C(=O)CC3CN(C3)C4=CC(=NC=C4)C(F)(F)F)C

PubChem CID

140830653

Peso molecular

390.40

Propiedades químicas y físicas

• Solubilidad: DMSO : 25 mg/mL (64.04 mM; Need ultrasonic)
• Peso molecular: 390.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 390.167 Da
• Monoisotopic Mass: 390.167 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 580.000
• 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

Application Protocols

• Item-specific validated applications

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

• General suggestions (for planning only; verify experimentally)

  • For cell-based assays, seed cells 16–24 h prior to dosing to ensure consistent receptor expression; prepare serial dilutions in assay buffer keeping DMSO ≤0.5%.
  • For biochemical binding/HTRF/BRET assays, equilibrate compound and receptor constructs under conditions recommended by the assay kit provider; include plate uniformity controls and inter-plate standards.
  • Record plate maps and maintain consistent incubation times and temperatures to maximize reproducibility.

Biological Roles

• Literature/general description (no medical/clinical claims; not item-specific)
  • Emraclidine is widely described as a selective muscarinic acetylcholine receptor (mAChR) modulator, with particular relevance to the M4 subtype. The M4 receptor is a Gi/o-coupled GPCR that typically reduces adenylyl cyclase activity and cAMP levels upon activation, influencing cholinergic signaling in neuronal circuits.
  • As a research probe, Emraclidine enables studies of allosteric modulation: shifting receptor responsiveness to endogenous acetylcholine, dissecting orthosteric vs. allosteric pharmacology, and exploring signaling bias (G protein vs beta-arrestin pathways).
  • It is useful in pharmacological profiling (e.g., Schild analysis adaptations for allosteric ligands, operational allosteric models) and in systems readouts such as calcium flux (in cells co-expressing chimeric G proteins), cAMP inhibition assays, ERK phosphorylation, BRET/HTRF, or electrophysiological measurements.
  • Selectivity considerations: cross-screening against other muscarinic subtypes (M1–M5) and common GPCR off-targets is recommended to confirm assay specificity. Functional selectivity can be context-dependent, varying with receptor density, G protein complement, and cellular background.
  • DMPK/biophysics: researchers may characterize microsomal stability, plasma protein binding, and receptor binding kinetics (kon/koff) to relate exposure to pharmacodynamics in preclinical models (for research use only).

Buffer Applications

• Applicability

  • Emraclidine is a bioactive small molecule and is not a buffering agent.

• Practical notes for assay buffers (general)

  • Prepare working solutions by diluting DMSO stocks into assay buffers (e.g., HBSS, HEPES-buffered saline, or PBS) while keeping final DMSO ≤0.1–1% v/v to maintain cell viability and assay performance.
  • Include carrier protein (e.g., 0.1% fatty acid–free BSA) or a small amount of nonionic surfactant (e.g., 0.01% Pluronic F-127) if nonspecific binding or precipitation is observed. Validate that additives do not alter receptor pharmacology.
  • Adjust pH and ionic strength according to the assay (typical physiological buffers at pH 7.2–7.4 for cell-based systems).

Green Alternatives

• Scope

  • As a bioactive screening compound, Emraclidine itself is not replaceable by a “green alternative.” However, greener choices can be made in the way it is handled and formulated.

• Greener solvent choices for preparation and assay (general)

  • Prefer DMSO and ethanol over chlorinated solvents for stock and working solutions.
  • For cleanup and sample prep, use ethyl acetate or isopropanol in place of dichloromethane when feasible.
  • Minimize solvent volumes by preparing higher-concentration stocks and serially diluting just-in-time.

• Small comparison (general considerations)

  • DMSO: high solvency, water-miscible, broadly acceptable in bioassays at low %; relatively benign but can facilitate dermal uptake of solutes.
  • Ethanol: renewable feedstock routes available; good biocompatibility; moderate solvency may limit high-concentration stocks.
  • DMF/Acetonitrile: effective but less preferred from a green perspective; reserve for cases where DMSO/EtOH are inadequate.

• Operational greening

  • Use miniaturized assay formats (384/1536-well) to cut solvent and compound use.
  • Consolidate shipments with cold packs to reduce packaging waste; reuse ice bricks where possible.
  • Implement solvent capture and recycling programs where permitted.

Pharmaceutical Uses

• Item-specific status

  • No pharmacopeial grade or excipient designation is provided for this item. It is supplied strictly for research use only.

• Research/manufacturing context (general; no therapeutic claims)

  • In drug discovery laboratories, compounds like Emraclidine are used as reference standards for receptor pharmacology, selectivity panels, and method development (e.g., LC–MS/MS bioanalytical assays, stability-indicating methods).
  • It may serve as a positive control compound in screening cascades, aiding assay validation, quality control of plates, and cross-site reproducibility.
  • Preformulation teams may perform exploratory assessments (solubility vs pH/cosolvent, kinetic solubility, permeability in PAMPA/Caco-2) to support research workflows; such data are not part of this product’s specifications and should be generated in-house as needed.

Physical Properties

• Item-specific specifications

  • 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/Boiling Point, Density, Refractive Index, LogP, pKa, UV-Vis cutoff: Not specified for this item; refer to CoA/Spec Sheet.
  • Solubility: Not specified for this item; refer to CoA/Spec Sheet.

• Literature/general guidance (for planning only; verify experimentally)

  • Bioactive screening compounds similar to Emraclidine are commonly formulated as DMSO stocks (e.g., 10–50 mM) due to broad solvating power. Ethanol and aqueous buffers with cosolvent (DMSO ≤1–2% v/v) are frequently used for biological assays after dilution.
  • Actual solubility, polymorph and salt form can strongly influence handling; confirm with the lot-specific CoA and perform a small-scale solubility screen (DMSO, DMF, MeOH, EtOH, PBS + 0.5–2% DMSO) as needed.
  • Hygroscopicity, crystallinity, and amorphous content may affect massing accuracy; equilibrate to room temperature in a desiccator before opening if moisture sensitivity is suspected.

Quality and Grades

• Item-specific details

  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
  • Each lot should be accompanied by analytical data (e.g., HPLC assay, identity confirmation). If you require specific parameters (residual solvents, water, counterion content, salt form, enantiomeric excess), request the current CoA/Specification Sheet before use in regulated workflows.

• Interpreting common quality metrics (general guidance)

  • HPLC purity (% area): Indicates chromatographic homogeneity at a defined wavelength and method; different methods may give different values.
  • Identity: Typically supported by HRMS and/or NMR; for chiral entities, chiral HPLC or specific rotation may be provided.
  • Residual solvents and water: Karl Fischer (water), GC headspace (solvents) are often reported for discovery compounds; absence on the CoA means “not tested” rather than “zero.”
  • Salt form and polymorph: Can affect solubility and potency in assays. Confirm whether the supplied material is free base, specific salt, or solvate.

• Practical recommendations

  • For screening campaigns, standardize on a single lot to minimize variability.
  • If using in quantitative assays, consider in-house qualification: purity recheck by orthogonal HPLC, confirmation by HRMS, and a quick NMR to verify integrity after shipping.

Reaction and Applications

• Item-specific manufacturer applications

  • No specific “Manufacturer Applications” were provided for this listing.

• Research applications (literature/general; no medical/clinical claims)

  • Emraclidine is used as a tool compound in cholinergic GPCR research, especially in assays interrogating muscarinic receptor signaling (e.g., G-protein activation, beta-arrestin recruitment, second messenger modulation).
  • Typical deployment includes receptor pharmacology workflows: concentration–response curves, determination of EC50/AC50, operational model fitting, and assessment of allosteric modulation versus orthosteric activation.
  • In systems biology, it can help parse M4-linked Gi/o pathways (e.g., cAMP inhibition, GIRK activation) and probe pathway bias relative to other muscarinic subtypes.

• Practical assay tips (general)

  • Use validated cell lines expressing the target receptor; verify endogenous expression levels in parental lines to avoid background.
  • Include both orthosteric agonist controls and negative controls to distinguish allosteric effects.
  • Consider kinetic readouts (e.g., BRET or impedance) to capture temporal aspects of modulation.
  • Confirm stability of dosing solutions over the assay window; re-make dilutions if precipitation or adsorption to plastics is suspected.

• Note

  • No synthetic or preparative reaction applications are typical for this item; it is primarily a bioactive probe rather than a reagent.

Reaction Conditions

• Not typically applicable

  • Emraclidine is not supplied for use as a reagent in chemical transformations; therefore, standard “reaction conditions” (solvent/base/catalyst/temperature for named reactions) are not relevant to this item.

• Assay deployment conditions (general guidance for bioactive compounds)

  • Prepare 10–50 mM DMSO stocks; store aliquots at −20°C. For working solutions, dilute into assay buffer to the desired concentration while keeping DMSO low (≤0.5–1%).
  • For receptor pharmacology, perform concentration–response curves across several logs (e.g., 8–12 points, 1:3 or 1:2 serial dilutions) and include appropriate positive/negative controls and orthosteric agonist reference curves.
  • Validate stability over the assay window (e.g., 2–24 h) by LC–MS if quantitative rigor is required.

Safety and Handling

• GHS/SDS information (item-specific)

  • Signal Word / Pictograms / H-Statements / GHS Classification: Not specified for this item; refer to SDS.

• General laboratory precautions (not item-specific; follow institutional EHS policy)

  • Handle in a chemical fume hood; avoid inhalation, ingestion, and skin/eye contact.
  • Wear appropriate PPE: lab coat, safety glasses, and nitrile gloves (double-glove for extended handling). Change gloves frequently when working with DMSO stocks due to dermal uptake risk of solubilized compounds.
  • Avoid aerosolization when preparing stock solutions; cap vials promptly to minimize volatilization or contamination.
  • Incompatibilities: unknown for this item; as a precaution, segregate from strong oxidizers/acids/bases until specific compatibility data are reviewed.

• First-aid overview (consult SDS for authoritative instructions)

  • Skin/eye contact: rinse with water for ≥15 min; remove contaminated clothing. Seek medical attention if irritation persists.
  • Inhalation: move to fresh air; seek medical attention if symptoms occur.
  • Ingestion: rinse mouth; do not induce vomiting unless directed by medical personnel.

• Waste disposal

  • Collect solutions and contaminated materials as hazardous organic waste; dispose according to local regulations.

• Transport/storage risk controls

  • Ship/stage cold as provided; minimize freeze–thaw. Maintain chain-of-custody documentation for bioactive screening compounds.

Solvent Selection

• Item-specific data

  • No explicit solubility or solvent recommendations are provided for this item; refer to CoA/Spec Sheet.

• General guidance for small-molecule research probes (literature/practice)

  • Primary stock solvent: Anhydrous DMSO (10–50 mM) is commonly used due to high solvency and compatibility with biological assays at ≤0.5–1% v/v final concentration.
  • Alternative solvents: DMF (high solvency; less biocompatible), ethanol (biologically compatible; lower solvency), or methanol (miscible; may affect some assays). For aqueous use, dilute DMSO stock into buffer (HEPES/PBS) slowly with vortexing to avoid precipitation.
  • Polarity/miscibility context: As an organic small molecule of unspecified polarity, expect improved solubility in polar aprotic media (DMSO/DMF) relative to water. Perform a micro-solubility screen if precipitation is observed.

• Practical tips

  • Filter final working solutions (0.22 µm PTFE) when compatible to remove particulates.
  • Pre-warm viscous DMSO stocks to room temperature before pipetting to ensure accurate dosing.
  • Minimize freeze–thaw of stock vials; prepare single-use aliquots.

• When to choose alternatives

  • For cell assays requiring lower solvent burden, prefer ethanol or DMSO ≤0.1% final. For in vitro enzymology sensitive to organic cosolvent, consider aqueous cyclodextrin complexation (screen required).

Storage and Reconstitution

• From Product Data (item-specific)

  • Storage Conditions: Store at −20°C.
  • Shipped In: Ice chest + ice pads (maintain cold chain upon receipt).

• General reconstitution guidance for small-molecule probes (not item-specific)

  • Allow vial to warm to room temperature in a desiccator before opening to prevent moisture condensation.
  • Dissolve the contents in anhydrous DMSO to prepare a concentrated stock (e.g., 10–50 mM). Actual maximum concentration depends on the compound’s true solubility and salt form; verify empirically.
  • If aqueous stocks are required, first prepare a DMSO concentrate and then slowly dilute into buffer with vigorous mixing to avoid precipitation. Consider adding 0.1% BSA if nonspecific adsorption is observed in low-binding plastics.
  • Prepare single-use aliquots in compatible vials or 96-well plates; minimize headspace and store at −20°C or below. Avoid repeated freeze–thaw cycles.
  • Protect from prolonged exposure to ambient humidity; if the compound is light-sensitive (not specified for this item), minimize light during handling.

• Stability notes

  • Long-term stability, hydrate/solvate state, and salt form are not specified for this item; consult the CoA/SDS and confirm by periodic re-assay (HPLC/LC–MS) for critical applications.

Structure and Identity

• From Product Data

  • Product Name: Emraclidine (SKU: E647499)
  • CAS: 2170722-84-4
  • PubChem CID: 140830653
  • Category: 小分子和化合物库 (Small molecules and compound libraries)
  • SMILES / InChI / InChIKey / Molecular Formula / Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.

• Literature/general notes (not item-specific)

  • Emraclidine is widely cited as a selective small-molecule modulator used in cholinergic GPCR research. Detailed structural descriptors (SMILES, InChIKey) are available in public databases corresponding to the provided CAS/CID, but are not provided in this item’s Product Data.

• Structural description

  • A textual 2D structural description cannot be provided without an explicit structure. For precise functional groups, ring systems, or stereochemistry, please consult the product CoA/SDS or authoritative databases using the CAS/CID above.

Synthetic Utility

• Applicability

  • Emraclidine is supplied as a finished bioactive small molecule and is not typically used as a synthetic building block or reagent.

• General considerations (if derivatization is pursued for SAR; literature/practice)

  • Medicinal chemistry teams may derivatize reference ligands to explore structure–activity relationships (SAR), map allosteric binding pockets, or install reporter handles for photoaffinity or biotinylated probe development.
  • Without an explicit structure in the Product Data, no specific functional-group transformations or protecting-group strategies can be recommended here. If derivatization is intended, consult primary literature and internal IP guidance for permissible modifications, and confirm the exact salt form and stereochemistry of the supplied lot before synthesis.

• Recommendation

  • Treat this material as a tool compound rather than a reagent. For synthetic campaigns, procure intermediate-level building blocks or consult route-of-synthesis publications specific to Emraclidine (not provided here).

Target Specificity

• Item-specific data requirement

  • Target, selectivity profile, and binding constants are not specified for this item; refer to CoA/Spec Sheet.

• Note

  • While literature may discuss biological targets for Emraclidine, this section lists only information provided with the product. Please consult the product documentation or contact technical support for lot-specific target data, if available.