LY487379 - Moligand™,≥98% , CAS No.353231-17-1

CAS: 353231-17-1 Cat. No.: L648652 Fórmula: C₂₁H₁₉F₃N₂O₄S Peso molecular: 452.45

CALIDAD & PUREZA Moligand™, ≥98%

Synonyms

4-MPPTS | N-(4-(2-methoxyphenoxy)phenyl)-N-(2,2,2-trifluoroethylsulfonyl)pyrid-3-ylmethylamine | BDBM50130608 | FT-0715485 | Q6460434 | A822730 | MS-28219 | DTXSID10431366 | HY-122255 | 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-(3-pyridinylmethyl)e

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

LY487379 is a selective human mGluR2 positive allosteric modulator (PAM). LY487379 potentiates glutamate-stimulated [35S]GTPγS binding with EC50 values of 1.7 μM and >10 μM for mGlu2 and mGlu3 receptors respectively. LY487379 promotes cognitive flexibility and facilitates behavioral inhibition in a rat model. LY487379 can be used for schizophrenia research[2].

Especificaciones

Sinónimos

4-MPPTS | N-(4-(2-methoxyphenoxy)phenyl)-N-(2,2,2-trifluoroethylsulfonyl)pyrid-3-ylmethylamine | BDBM50130608 | FT-0715485 | Q6460434 | A822730 | MS-28219 | DTXSID10431366 | HY-122255 | 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-(3-pyridinylmethyl)e

Especificaciones y pureza

Moligand™,≥98%

Mecanismos bioquímicos y fisiológicos

LY487379 is a selective human mGluR2 positive allosteric modulator (PAM). LY487379 potentiates glutamate-stimulated [ 35 S]GTPγS binding with EC 50 values of 1.7 μM and >10 μM for mGlu2 and mGlu3 receptors respectively. LY487379 promotes cognitive flexibi

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.

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

COC1=CC=CC=C1OC2=CC=C(C=C2)N(CC3=CN=CC=C3)S(=O)(=O)CC(F)(F)F

IUPAC Name

2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide

InChIKey

ALMACYDZFBMGOR-UHFFFAOYSA-N

INCHI

1S/C21H19F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3

Isómeros SMILES

COC1=CC=CC=C1OC2=CC=C(C=C2)N(CC3=CN=CC=C3)S(=O)(=O)CC(F)(F)F

CAS alternativo

353229-59-1

Peso molecular

452.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Sulfanilides Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Pyridines and derivatives Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Organofluorides Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Sulfanilide - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyridine - Organic sulfonic acid amide - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Azacycle - Ether - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Alkyl fluoride - Alkyl halide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

GRM2 Tchem Metabotropic glutamate receptor 2 (0 Activities)

Discover Target: GRM2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Objetivos asociados (no humanos)

Ttr Transthyretin (14 Activities)

Discover Target: Ttr

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Grm2 Metabotropic glutamate receptor 2 (1326 Activities)

Discover Target: Grm2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 100 mg/mL (221.02 mM; Need ultrasonic)
• Peso molecular: 452.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 452.102 Da
• Monoisotopic Mass: 452.102 Da
• Topological Polar Surface Area: 77.100 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 648.000
• 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

No item-specific, validated application protocols are provided in the Product Data.

General guidance for small-molecule research ligands:

• Stock solution: Prepare 10–50 mM in anhydrous DMSO; aliquot into amber vials or PCR tubes to avoid repeated freeze–thaw. Store at −20°C.
• Plate-based assays: Pre-dilute stocks in DMSO, then transfer to assay buffer to achieve final DMSO ≤0.1–1% v/v. Generate 8–12 point concentration–response curves (e.g., 1:3 or 1:2 serial dilutions). Include vehicle and positive/negative controls.
• Biochemical assays: Validate kinetics and reversibility; assess interference (absorbance/fluorescence) and aggregation (detergent sensitivity, light scattering).
• Cell-based assays: Confirm tolerability of vehicle; monitor compound precipitation under culture conditions. Consider time-course experiments to capture onset/offset of effect.
• Data quality: Track Z′-factor, signal window, and plate uniformity. Confirm chemical integrity pre- and post-assay via LC-MS where feasible.

Disclaimer: These are general best practices for tool compounds and do not constitute product-specific performance claims.

Biological Roles

Scope: The following describes literature context for LY487379-like ligands and is provided for general scientific background. It is not an activity guarantee for this specific lot or item.

Literature background (general):

• LY487379 is widely cited as a small-molecule modulator used in neuroscience research, often discussed in the context of glutamatergic signaling. In publications, compounds of this series have been used to interrogate metabotropic glutamate receptor pathways and synaptic modulation.
• Such ligands serve as chemical probes to study receptor allostery, second-messenger cascades, and network effects in neuronal systems. They enable temporal control of pathway activation in vitro and in ex vivo preparations, supporting mechanistic hypotheses.

Research usage considerations:

• Researchers typically benchmark ligand effects using concentration–response curves, pathway-specific readouts (e.g., cAMP modulation, calcium flux via coupled pathways, reporter gene assays), and selectivity panels to assess off-target activities.
• For cellular systems, solubility, permeability, and efflux liabilities can influence apparent potency; appropriate controls and kinetic profiling are important to distinguish direct target modulation from assay artifacts.

Important disclaimers:

• Aladdin Scientific supplies this compound strictly for research use only (per Product Data). No medical, diagnostic, or therapeutic uses are supported or implied. Confirm the exact target engagement and potency in your system before drawing biological conclusions.

Buffer Applications

Not typically applicable. LY487379 is not a buffering reagent and does not constitute a defined buffer system.

Practical notes (general):

• For biological assays, prepare DMSO stock solutions and dilute into your assay buffer of choice (e.g., PBS, HBSS, HEPES-buffered media). Maintain final DMSO at levels compatible with the system (commonly ≤0.1–1% v/v).
• If precipitation occurs, adjust ionic strength, pH (within assay tolerance), temperature, or include solubilizing excipients (e.g., HP-β-CD), validating that these do not confound the biological readout.

No item-specific buffer recipes or pKa values are provided for this product.

Green Alternatives

Context: As a small-molecule research ligand, the principal environmental considerations are solvent choices for dissolution, assay preparation, and cleanup, rather than the compound itself.

Greener solvent strategies (general guidance):

• Prefer water and buffered aqueous media where feasible, using minimal DMSO as co-solvent (≤0.1–1% v/v in final assays) to reduce VOC load and operator exposure.
• Where strong organic solvents are required for stock solutions, consider greener options such as propylene carbonate or ethylene carbonate (if compatible), or bio-based 2-MeTHF for workups. Note that many bioactives demand DMSO for adequate solubility; balance performance with sustainability.

Comparison (general):

• DMSO: excellent solvating power; miscible with water; moderate EHS profile; widely accepted in bioassays.
• ACN: LC-friendly but higher flammability and toxicity than water/DMSO; minimize volumes.
• IPA/EtOH: useful for cleaning and some dilutions; lower toxicity than many aprotics; may not dissolve complex ligands well.

Operational green tips:

• Use miniaturized assay volumes (384/1536-well) to curb solvent consumption.
• Implement closed-waste containers and on-site solvent recycling for ACN/IPA from LC.
• Plan aliquoting to prevent compound waste from repeated freeze–thaw degradation and subsequent disposal.

Note: No item-specific solvent compatibility is provided; verify dissolution and stability experimentally.

Pharmaceutical Uses

This product is supplied strictly for research use only and is not intended for human or veterinary use, diagnostics, or as an API.

Formulation and development context (general, non-clinical):

• In discovery settings, ligands like LY487379 may be used as reference standards in ADME profiling (e.g., microsomal stability, plasma protein binding) and in vitro pharmacology. They can inform medicinal chemistry SAR but are not manufactured to GMP or pharmacopeial monographs.
• Typical lab formulations: DMSO stock solutions for screening; for in vivo method-development studies in model organisms (non-clinical, institutional approval required), vehicles often include aqueous buffer with co-solvents/surfactants (e.g., PEG400, Tween-80). Any such use must be validated independently and comply with local regulations; Aladdin does not provide dosing guidance.

Compliance and documentation:

• No pharmacopeial status (USP/EP/JP) or excipient role is specified for this item. If GMP-grade or impurity profiling suitable for regulatory submissions is needed, a different supply chain and quality regime are required.

Physical Properties

Item-specific values (specification status):

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Weight: 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 applicable/rarely reported for complex bioactive solids; Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable to solids; Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• pKa: Not specified for this item; refer to CoA/Spec Sheet.

General/literature guidance for similar screening ligands:

• Many LY-series ligands are neutral to weakly basic and lipophilic, favoring dissolution in DMSO and other polar aprotic media. Aqueous solubility often benefits from co-solvent strategies (DMSO → aqueous buffer) or inclusion of cyclodextrins/surfactants in assay buffers.
• For solution preparations, typical working stocks are 10–50 mM in anhydrous DMSO, then diluted into physiological buffers to low micromolar or nanomolar levels. Solubility and stability are compound- and lot-dependent; verify experimentally.

Important:

• Do not treat literature values as specifications. Rely on the CoA and your in-house qualification (solubility screening, DSC/TGA, and stability studies) for method development and bioassay planning.

Quality and Grades

Item-specific quality information:

• Grade/Purity: Moligand™ (as provided). No numeric purity or stabilizer content is specified for this item; refer to CoA/Spec Sheet.

What Moligand™ typically implies (general guidance):

• A screening-grade small-molecule ligand intended for chemical biology, target validation, and assay development. Lots are commonly qualified by chromatographic purity and identity (e.g., LC-MS/NMR) suitable for discovery workflows.
• Emphasis on batch-to-batch consistency and documentation for library use. UV background and salt content are typically controlled to be compatible with plate-based assays, though exact thresholds are lot-dependent.

How to use this information in practice:

• For SAR or pharmacology studies, request/consult the CoA for: purity (% area by HPLC), identity (MS/NMR), residual solvents, and water content. Where your method is UV-sensitive, verify low-UV impurity baseline by test injections.
• If your application requires peak-area purity beyond screening standards (e.g., >98.0% by HPLC, chiral excess, metal analysis), specify these requirements prior to order or perform in-house repurification/qualification.

Documentation:

• As no item-specific numeric specifications are provided here, treat the CoA/Spec Sheet as the governing quality reference for this SKU and lot.

Reaction and Applications

Reactivity-focused synthetic applications are generally not the primary use case for LY487379. Instead, it is intended as a research ligand for discovery and screening.

Applicable uses (research/assay context):

• Chemical biology: probe compound for pathway interrogation and target validation in biochemical or cell-based assays.
• HTS/Assay development: reference control in plate-based screening, concentration–response profiling, and counter-screen cascades.
• SAR: benchmark for structure–activity relationship studies alongside close analogs.

Not typical/less applicable:

• Use as a stoichiometric reagent, catalyst, or monomer in synthetic transformations is uncommon and not recommended without specific literature precedent for this scaffold.

Practical tips:

• Prepare DMSO stocks under dry conditions. For consistent assay outcomes, minimize freeze–thaw by aliquoting, and confirm identity/purity by LC-MS upon receipt.
• When used as a control ligand, include orthogonal readouts (e.g., biochemical vs. cellular assays) to rule out assay interference (fluorescence quenching, redox cycling, aggregation). Employ detergent controls and evaluate dose–time dependencies.

Documentation:

• As no manufacturer application notes are provided in the Product Data, customize protocols to your platform while adhering to institutional SOPs. Attribute any target-related activity as literature context, not as an item-specific guarantee.

Reaction Conditions

Not primarily applicable: LY487379 is intended as a research ligand, not as a reagent or catalyst in synthetic transformations.

General assay-preparation conditions (research practice; not item-specific specs):

• Stock preparation: Dissolve in anhydrous DMSO to 10–50 mM; vortex and, if necessary, sonicate briefly. Filter (0.2 µm PTFE) if particulate persists.
• Working concentrations: Commonly nanomolar–micromolar in biochemical or cell-based assays; define by your dose–response and target sensitivity. Keep final DMSO ≤0.1–1% v/v.
• Temperature: Room temperature handling; avoid prolonged exposure to elevated temperatures. For biological assays, equilibrate solutions to 37°C if required for solubility immediately prior to use.
• Light/moisture: Store protected from moisture; when uncertain about photostability, minimize strong light exposure.

Quality controls:

• Verify concentration and purity by LC-UV/MS before critical experiments. Include vehicle controls and, where applicable, detergent controls to detect aggregation or assay interference.

Note: No reaction-yield, catalyst, or named-reaction parameters apply, as the compound is not positioned for use in synthetic chemistry.

Safety and Handling

Regulatory and hazard data provided for this item:

• 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.

General laboratory safety for small-molecule ligands (guidance; defer to SDS):

• Handle in a chemical fume hood with standard PPE: lab coat, safety glasses, and nitrile gloves. Avoid inhalation of dust or aerosols and contact with skin/eyes.
• Prevent exposure during weighing and dissolution; minimize DMSO-mediated dermal transport by avoiding skin contact with solutions.
• First aid (general): in case of skin/eye contact, rinse with water for ≥15 min; if inhaled, move to fresh air; if ingested, rinse mouth and seek medical attention. Always follow your institution’s EHS procedures.
• Incompatibilities: Avoid strong oxidizers and strong acids/bases during storage and handling unless required by a validated procedure. Do not heat to decomposition.
• Environmental precautions: Prevent release to drains. Collect organic solutions as hazardous waste per local regulations.

Storage and shipping (from Product Data):

• Storage: Store at −20°C.
• Shipping: Shipped on ice (ice chest + ice pads) to maintain material integrity.

Always consult the product-specific SDS for authoritative hazard classification and emergency measures.

Solvent Selection

Applicability: LY487379 is supplied as a small-molecule ligand; solubility parameters for this specific item are not provided.

Item-specific status:

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

General guidance for similar bioactive ligands:

• Primary stock solvent: Anhydrous DMSO (common for library compounds) at 10–50 mM. Filter if needed using PTFE (0.2 µm) to remove particulates.
• Secondary solvents/co-solvents: DMF, NMP, or acetonitrile may assist dissolution. For aqueous assays, prepare a DMSO concentrate and dilute into PBS, HBSS, or assay buffer, keeping final DMSO ≤0.1–1% v/v to protect cells/enzymes.
• If precipitation occurs upon aqueous dilution, consider: stepwise dilution, warming to 37°C for 5–10 min, gentle sonication, or incorporation of solubilizing excipients (e.g., 0.1–1% Tween-80 or 2–10% HP-β-CD) where compatible with the assay.

Selection tips:

• Choose DMSO for highest solvating power and chemical stability; choose DMF/ACN for LC compatibility; choose buffer + co-solvent for direct biological assays.

Controls and verification:

• Verify concentration by UV-Vis or LC-UV/MS where compound has a suitable chromophore. Assess stability in your chosen solvent over time and temperature. Record exact solvent composition in ELNs for reproducibility.

Storage and Reconstitution

Item-specific storage conditions (from Product Data):

• Storage: Store at −20°C.
• Shipped In: Ice chest + Ice pads to maintain a cold chain during transit.

Reconstitution (general guidance for small-molecule ligands):

• Use anhydrous DMSO to prepare a concentrated stock (e.g., 10–50 mM). Mix thoroughly (vortex), and if necessary, brief bath sonication aids dissolution. Avoid water ingress to preserve stability.
• Aliquot into single-use volumes (e.g., 10–50 µL) in airtight, low-bind tubes or amber glass vials to prevent repeated freeze–thaw.
• Working solutions in aqueous buffers should be prepared fresh and kept at ambient or 4°C during use, discarding any precipitated material.

Stability considerations:

• Protect from moisture; many heteroatom-rich ligands can exhibit slow hydrolysis or oxidation in aqueous media. Minimize time in dilute aqueous solution and avoid elevated temperatures and strong light unless stability is verified.
• For long-term storage, maintain at −20°C in the dark. If extended storage is anticipated, consider inert gas backfill (N2/Ar) for opened containers.

Specifications not provided:

• Appearance, purity, water content, and stabilizers: Not specified for this item; refer to CoA/Spec Sheet.

Always defer to the product-specific CoA and SDS for authoritative instructions.

Structure and Identity

Brief description: LY487379 is a small-molecule research ligand supplied for screening and chemical biology applications.

Item-specific identifiers (from Product Data):

• SKU: L648652
• Product Name: LY487379
• CAS: 353231-17-1
• CID: 9825084
• InChIKey: 8619 (truncated in provided 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.

Structural features (general/literature description):

• LY-series compounds are typically heteroatom-rich small molecules featuring multiple aromatic rings and heteroatom functionalities (e.g., amide/urea/ether/amine motifs). The exact functional group set for LY487379 should be confirmed from primary structural data (CoA or trusted databases).
• 2D description (literature-level): planar aromatic scaffolds linked by heteroatom-containing connectors are common in this class, enabling specific noncovalent interactions in protein allosteric sites. Final confirmation of ring count, substituents, and stereochemistry should rely on the provided CoA/Spec Sheet.

Notes:

• For precise identity confirmation (SMILES, full InChI, stereochemistry, and elemental analysis), consult the certificate of analysis (CoA) provided with this lot. Do not rely on truncated identifiers for informatics tasks.

Synthetic Utility

Not a common synthetic building block: LY487379 is a finished bioactive scaffold rather than a modular intermediate.

General considerations if derivatization is pursued (literature-level guidance):

• Many screening ligands can be functionalized to generate tool molecules (e.g., photoaffinity probes, biotinylated/fluorophore conjugates) provided the scaffold has a handle tolerant to substitution. Successful designs preserve the pharmacophore while appending linkers via amide/urea/ether/Click-chemistry strategies.
• Prior to derivatization, map structure–activity relationships (SAR) to identify solvent-exposed positions that minimize potency loss.

Analytical guidance:

• Confirm identity and purity of derivatives by LC-MS, 1H/13C NMR, and HRMS. Evaluate stability under assay conditions and light/oxidation sensitivity as appropriate for heteroatom-rich ligands.

Caveat:

• Because no structural details or reactive functional groups are specified for this item, any proposed transformations must be designed after reviewing the CoA/structure and relevant literature precedents for LY487379. This section provides general synthetic strategy concepts rather than item-specific instructions.

Target Specificity

Item-specific target data: Not specified for this item; refer to CoA/Spec Sheet or primary literature. No antigen/epitope/clone/isotype information applies, as this is a small molecule, not an antibody.

General note (literature context):

• LY487379 is discussed in the literature as a selective small-molecule ligand used to study glutamatergic signaling. Exact target, subtype selectivity, and potencies should be sourced from peer-reviewed publications and confirmed in your assay system. This background is not an activity guarantee for this product.

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 353231-17-1, the molecular formula is C21H19F3N2O4S, and the molecular weight is 452.45 g/mol. InChIKey ALMACYDZFBMGOR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.