LY108742 - Moligand™ , Antagonist of 5-HT 2A receptor, CAS No.L611631, Antagonist of 5-HT 2A receptor

CAS: L611631 Cat. No.: L611631 PubChem CID: 13878027

GRADE & PURITY Moligand™

Synonyms

LY 108742;LY-108742

Storage

Room temperature

Specifications

Sinónimos

LY 108742;LY-108742

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

ANTAGONIST

Mecanismo de ação

Antagonist of 5-HT 2A receptor

Nomes e identificadores

Sorrisos canónicos

CC(C(OC(=O)C1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C)C)O

IUPAC Name

3-hydroxybutan-2-yl 6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxylate

InChIKey

YLCYDARNSJPGCV-UHFFFAOYSA-N

INCHI

1S/C21H28N2O3/c1-12(24)13(2)26-21(25)15-8-17-16-6-5-7-18-20(16)14(10-22(18)3)9-19(17)23(4)11-15/h5-7,10,12-13,15,17,19,24H,8-9,11H2,1-4H3

SMILES isoméricas

CC(C(C)OC(=O)C1CC2C(CC3=CN(C4=CC=CC2=C34)C)N(C1)C)O

PubChem CID

13878027

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Ergoline and derivatives
      • Subclass Lysergic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Ergoline and derivatives
• Subclass: Lysergic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Lysergic acids and derivatives
• Alternative Parents: Indoloquinolines Benzoquinolines Pyrroloquinolines 3-alkylindoles N-alkylindoles Piperidinecarboxylic acids Isoindoles and derivatives Aralkylamines Benzenoids N-methylpyrroles Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Secondary alcohols Trialkylamines Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Lysergic acid or derivatives - Indoloquinoline - Benzoquinoline - Pyrroloquinoline - N-alkylindole - 3-alkylindole - Quinoline - Indole - Indole or derivatives - Isoindole or derivatives - Piperidinecarboxylic acid - Aralkylamine - N-methylpyrrole - Piperidine - Benzenoid - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Amino acid or derivatives - Tertiary amine - Secondary alcohol - Tertiary aliphatic amine - Carboxylic acid ester - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Amine - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as lysergic acids and derivatives. These are alkaloids with a structure based on the lysergic acid skeleton.
• 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

Alvos associados (humanos)

HTR2A Tclin 5-hydroxytryptamine receptor 2A (1 Activities)

Discover Target: HTR2A

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

Mecanismos de ação

Application Protocols

No item-specific, tested application protocols are provided for LY108742 in the Product Data. The following are generic procedures for small-molecule screening compounds and should be adapted after confirming solubility and stability.

Example workflow (general):

• Stock preparation: Dissolve compound in anhydrous DMSO to a convenient concentration (e.g., 10–50 mM) if soluble. Vortex and, if needed, brief sonication. Record exact concentration by weight-in or qNMR/UV if applicable.
• Plate setup: Dispense stocks into assay plates using calibrated liquid handlers. Maintain uniform final DMSO across all wells (e.g., 0.1–0.5% v/v).
• Serial dilutions: Prepare geometric dilution series (e.g., 1:3 or 1:2) in DMSO or assay buffer containing matched DMSO. Mix thoroughly to avoid precipitation.
• Assay execution: Add to biochemical or cell-based assays per validated SOPs, including appropriate controls (vehicle, positive, negative) and interference/counterscreens.
• Data quality: Monitor Z′ factor, signal window, and check for outliers traceable to solubility or dispensing issues.

Documentation: Capture batch/lot, CoA, stock concentration, solvent, plate maps, and storage history. For any published use, include purity verification and structural confirmation data.

Note: These are general research-use directions and not product-specific performance claims.

Biological Roles

No target specificity or biological function is provided for LY108742 in the Product Data. The following guidance reflects general roles of small-molecule ligands in research; do not infer a specific biological profile for this item without corroborating data (e.g., via the provided PubChem CID 13878027 and primary literature).

Typical research roles for small-molecule ligands:

• Chemical probes: Modulate protein function (inhibition/activation/allosteric modulation) to interrogate signaling pathways, enzyme mechanisms, or phenotypes.
• Tool compounds in target validation: Short-term, reversible perturbations complement genetic methods (RNAi/CRISPR) for establishing target–phenotype linkage.
• Binding standards: Reference ligands for assay calibration (Kd/IC50 benchmarking) once the target-ligand pair is validated.
• Physicochemical exemplars: Compounds used to evaluate permeability, efflux, or metabolic stability workflows in ADME labs.

Caveats and best practices:

• Establish identity/purity, solubility, and stability before interpreting biological readouts.
• Monitor for assay interference mechanisms (fluorescence quenching, redox cycling, colloidal aggregation); include appropriate counterscreens and detergents if required.
• Keep final solvent (e.g., DMSO) constant across controls and test wells; evaluate cytotoxicity windows separately from on-target effects.

For LY108742 specifically, consult the CoA, SDS, and reputable databases keyed by the provided CID to determine any known targets or pathways, if available.

Buffer Applications

This item is a small-molecule ligand and is not itself a buffering agent. Consequently, buffer formulation guidance (pH ranges, Henderson–Hasselbalch recipes) does not apply directly.

Practical notes for assay buffers (general for small-molecule screening):

• Choose buffer systems that maintain stable pH over the assay window and are compatible with the target biology (e.g., HEPES, PBS, Tris) while tolerating the intended co-solvent percentage (often ≤0.1–1% DMSO).
• Include minimal nonionic surfactant (e.g., 0.01–0.05% Tween-20 or Pluronic F-127) if colloidal aggregation is suspected.
• Verify that any buffer components (e.g., primary amines in Tris) do not interfere with the assay chemistry or detection modality.

For LY108742, no buffer-specific requirements are provided. Optimize buffer composition empirically around the biological system under study.

Green Alternatives

Green chemistry considerations mainly pertain to solvent handling for screening stocks and assay preparation, since the compound’s own structure is unspecified.

• Preferred stock solvent: DMSO is common but not “green.” Consider minimizing DMSO use by:
  • Preparing the highest feasible stock concentration to reduce total DMSO volumes introduced into assays.
  • Employing aqueous buffers with minimal co-solvent when the compound’s solubility permits.
• Alternative co-solvents: Ethanol or isopropanol may offer lower toxicity and better biodegradability than DMF; however, they often have poorer solubilizing power for hydrophobic scaffolds. Validate against assay tolerance and plastic compatibility.
• Process choices:
  • Use micro-volume dispensing to limit solvent waste.
  • Implement closed, low-evaporation systems (sealed plates) to reduce VOC emissions.
  • Favor PTFE or glass vials over single-use plastics when solvent exposure is high, balancing cross-contamination risks.

Trade-offs (general):

• Lower-toxicity solvents may limit achievable stock concentrations, increasing delivered solvent percentages and potentially affecting assay biology.
• Aqueous-first approaches reduce solvent hazards but can increase precipitation risk; pre-screen solubility at working pH/ionic strength.

Recommendation: Without item-specific solubility data, start with DMSO for primary stocks, evaluate ethanol or aqueous cosolvent systems for greener operation, and document any solvent-dependent activity shifts to rule out solvent artifacts.

Pharmaceutical Uses

No pharmacopeial status or excipient role is provided for LY108742. As supplied, this product is intended strictly for research use (per Product Data) and not for human or veterinary use.

General considerations for small-molecule screening compounds in pharmaceutical R&D (non-clinical):

• Early discovery: Utilized as tool compounds or hits/leads in target validation and SAR programs.
• Formulation screening (preclinical research only): Exploration of solubilization strategies (co-solvents, cyclodextrins, lipid vehicles) to enable in vitro/in vivo exploratory studies when permitted by institutional guidelines.
• Analytical standards (internal R&D use): Calibration in method development (e.g., LC–MS) after structure and purity are confirmed.

Important constraints:

• No clinical, therapeutic, or diagnostic claims are made or implied for this item.
• Not manufactured to GMP; no monograph or pharmacopeial compliance is claimed.

If a regulated application is contemplated, independently source GMP-grade material and full regulatory documentation. For this catalog item, consult the CoA/SDS for quality attributes relevant to non-clinical laboratory research only.

Physical Properties

Item-specific physicochemical properties are not provided in the Product Data. Do not treat any values below as product specifications; consult the CoA/Spec Sheet for authoritative values.

• 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 (literature/computed): Not specified; check databases keyed by CID 13878027 if structural identity is confirmed.
• Boiling point (literature/computed): Not specified.
• Density (literature/computed): Not specified.
• Refractive index (literature): Not applicable unless liquid; not specified.
• LogP/cLogP (literature/computed): Not specified; can be computed once structure is confirmed.
• pKa(s) (literature/computed): Not specified; depends on functional groups.
• Aqueous/organic solubility: Not specified. Typical practice for screening compounds is to prepare a DMSO stock (e.g., 10–50 mM) and dilute into assay buffer with attention to final DMSO percentage.

Notes for practitioners (general):

• If dry powder, equilibrate to room temperature in a desiccator before opening to minimize moisture uptake.
• If provided in solution (e.g., DMSO), verify concentration, stabilizers (if any), and storage history. Avoid repeated freeze–thaw unless validated for the specific compound.
• For any spectroscopic or chromatographic characterization, determine solvent compatibility only after confirming the structure and basic polarity.

Authoritative data source: CoA/Spec Sheet and SDS for this specific batch.

Quality and Grades

• Grade/Purity: Moligand™ (as provided). This denotes inclusion in Aladdin’s small-molecule ligand and compound library intended for research screening, target validation, and medicinal chemistry exploration.

What Moligand™ typically implies (general guidance; not a specification):

• Emphasis on suitability for biochemical/cellular assays, often with purity adequate for screening. Exact purity thresholds, residual solvents, water content, and metal/peroxide limits are batch-dependent and must be verified on the CoA.
• Packaging tailored for library workflows (e.g., dry aliquots or DMSO stocks), enabling rapid plate preparation and serial dilutions.

Item-specific notes:

• Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers/inhibitors: Not specified for this item; refer to CoA/Spec Sheet.
• Residual solvent, water, elemental impurities, UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.

Fit-for-purpose considerations:

• For HTS or fragment/lead-like screening, verify purity by LC–UV/MS before biological data acquisition to avoid artifactual hits.
• For quantitative SAR, consider orthogonal purity confirmation (qNMR, HPLC with ELSD or CAD) and confirm identity (HRMS, 1H/13C NMR) if structure is critical.
• For photolabile or redox-sensitive scaffolds (unknown here), handle under low light/inert atmosphere as needed; confirm on CoA/SDS.

Reaction and Applications

This product is positioned as a small-molecule ligand for research screening rather than as a synthetic reagent. No specific reaction applications are provided in the Product Data.

Research applications (general for Moligand-type compounds):

• Biochemical target screening: Use in enzyme inhibition/activation assays, binding studies (e.g., SPR, MST, DSF), or receptor/ion channel assays where applicable once target relevance is established.
• Cell-based phenotypic assays: Evaluate cellular responses (e.g., reporter gene activity, viability, pathway modulation) with appropriate controls and DMSO-matched vehicle.
• Target deconvolution workflows: If activity is observed, proceed with orthogonal assays, chemoproteomics, or structure confirmation before SAR.

Not typically applicable as a reagent:

• Named reactions, catalysts, or building-block functions are not indicated for LY108742; do not assume reactivity profiles without a confirmed structure.

Practical tips:

• Confirm compound identity/purity (LC–MS, 1H NMR) before committing to large screens to avoid false positives/negatives.
• Establish a solubility and stability profile in planned assay media (pH, protein content, redox conditions, light exposure) to prevent precipitation or degradation artifacts.
• Include counter-screens for assay interference (e.g., redox cycling dyes, aggregation via detergent sensitivity) as standard best practice.

All specific reaction chemistry (conditions, mechanisms) is intentionally omitted due to lack of structural information for this item.

Reaction Conditions

Specific reaction conditions for LY108742 are not applicable because the compound is offered as a screening ligand with no disclosed synthetic role in the Product Data.

General guidance if chemical modification is contemplated after confirming structure:

• Solvents: Choose based on functional groups present (e.g., polar aprotic for cross-couplings or amide formations; alcoholic or aqueous media for enzymatic or mild base catalysis).
• Temperatures: Start with ambient to 60 °C for routine couplings; ensure thermal stability of the scaffold via DSC/TGA or analytical monitoring.
• Catalysts/additives: Only selected once coupling partners and functional handles are known; e.g., Pd for C–C/C–N cross-coupling, EDC/HATU for amide formation.
• Atmosphere: Use inert gas (N2/Ar) for air-/moisture-sensitive steps.
• Workup: Standard aqueous quench with attention to solubility and potential emulsions; prefer greener solvents when feasible.

Because the structure and reactivity are not specified, no literature yields, stoichiometries, or time courses can be responsibly provided. Consult primary literature corresponding to the confirmed scaffold (retrieved via CID 13878027) for precedent.

Safety and Handling

Safety information specific to LY108742 is not supplied in the Product Data. Always consult the SDS for authoritative guidance.

• GHS classification: Not specified for this item; refer to SDS.
• Signal word / H-statements / Pictograms: Not specified for this item; refer to SDS.
• General hazards (typical for small organic ligands): May cause skin/eye irritation; harmful if swallowed or inhaled; dust may be irritating. Exact hazards depend on structure and impurities; defer to SDS.

Good laboratory practices:

• Personal protective equipment: lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Use in a fume hood to control dust/vapors.
• Incompatibilities: Unknown for this item; as a precaution, segregate from strong oxidizers/acids/bases and sources of ignition until specific chemical functionality is known.
• Hygiene: Avoid breathing dust/fumes; avoid contact with skin/eyes; wash thoroughly after handling.

First-aid overview (general):

• Inhalation: Move to fresh air; seek medical attention if symptoms occur.
• Skin contact: Wash with soap and water; remove contaminated clothing.
• Eye contact: Rinse cautiously with water for several minutes; seek medical advice if irritation persists.
• Ingestion: Rinse mouth; seek medical attention; do not induce vomiting unless directed by medical personnel.

Spill/accidental release (general): Avoid dust formation; collect with inert absorbent; place in suitable container for disposal. Dispose in accordance with local regulations.

Fire-fighting (general): Use dry chemical, CO2, or foam; water spray for cooling. Combustion may produce COx/NOx/halides depending on structure.

Authoritative reference: SDS for LY108742 (this item).

Solvent Selection

Because the exact structure and solubility are not specified for LY108742, solvent guidance is provided in general terms for Moligand-type screening compounds.

• Primary stock solvent (general practice):
  • DMSO is the default for small-molecule screening stocks due to broad solubilizing power and assay compatibility at ≤0.1–1% v/v in final wells.
• Secondary solvents/co-solvents (as needed):
  • DMF, ethanol, or isopropanol for intermediate concentrates.
  • Aqueous assay buffers with 0.01–0.1% nonionic surfactant (e.g., Tween-20) can aid in preventing precipitation upon dilution from DMSO.
• Aqueous compatibility: Unknown; perform a small-scale solubility screen at target pH and ionic strength.
• Polarity class: Not specified for this item; deduce only after confirming structure.

Practical tips:

• Prepare a concentrated DMSO stock (e.g., 10–50 mM) if soluble; filter through 0.22 μm PTFE if needed for HTS dispensing.
• When diluting into buffer, add DMSO stock into vigorously mixed buffer to minimize local supersaturation. Keep final DMSO consistent across controls and test wells.
• For insoluble compounds, consider minimal sonication, gentle warming (≤40 °C), or co-solvent blends (DMSO:EtOH or DMSO:DMF). Avoid prolonged heating that could cause degradation.

Comparison note (general):

• DMSO vs DMF: DMSO is typically less volatile, more assay-compatible; DMF can plasticize labware and is less favored in bioassays.
• Aqueous-only protocols should be validated empirically once the compound’s ionization state and solubility are known.

Storage and Reconstitution

• Storage conditions (as provided): Room temperature.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
• Appearance/physical form: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for Moligand-type small molecules:

• If supplied as solid: Store in a cool, dry place, tightly capped, protected from light. Consider desiccation or inert atmosphere for moisture-/air-sensitive scaffolds (unknown here). Allow vial to equilibrate to room temperature before opening to minimize moisture condensation.
• If supplied in solution (e.g., DMSO): Store at recommended temperature (often ambient to 4 °C depending on stability) and protect from light. Minimize freeze–thaw cycles; prepare single-use aliquots for HTS use when possible.

Reconstitution (general):

• Solvent choice: Start with anhydrous DMSO for primary stocks unless documentation indicates good aqueous or alcoholic solubility.
• Procedure: Add a measured volume of solvent, vortex until fully dissolved, and inspect for clarity/particulates. If necessary, briefly sonicate or warm gently (≤40 °C). Do not overheat.
• Working solutions: Dilute into assay buffer with vigorous mixing to prevent precipitation. Keep final DMSO percentage consistent across samples and controls.

Stability/expiry:

• Not specified for this item; refer to CoA/Spec Sheet and SDS. Users should establish in-use stability (e.g., 24–72 h at bench) empirically with analytical checks.

Research use only: Not for human or veterinary use.

Structure and Identity

Brief overview: This product is listed as a small-molecule ligand from Aladdin’s Moligand screening collection. Item-specific structural identifiers are largely not provided in the Product Data and should be confirmed from the item’s CoA/Spec Sheet.

• SKU: L611631
• Product Name: LY108742 (catalog designation)
• CAS: L611631 (catalog placeholder; not a standard CAS format)
• PubChem CID: 13878027 (as provided; use to retrieve full structure if needed)
• InChIKey: 440058 (as provided; atypical length; full key not specified)
• 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 guidance for Moligand™ items):

• Typically small, drug-like organic molecules intended for screening campaigns.
• May contain common heteroatoms (N, O, S, halogens) and pharmacophore motifs (e.g., amides, heteroaromatics, anilides), but the exact features for LY108742 are not specified here.

2D structure description:

• Not specified for this item; use the provided PubChem CID (13878027) or the product’s CoA to retrieve the exact 2D structure, functional groups, and any stereochemical elements.

Important: Do not infer structural features for experimental design without consulting a verified structural record (CoA, SDS, or trusted databases keyed by CID).

Synthetic Utility

The Product Data do not disclose the structure or functional groups of LY108742; therefore, specific synthetic roles (e.g., as a building block, coupling partner, or catalyst ligand) cannot be assigned.

General remarks:

• Many library ligands are end-point molecules rather than synthetic intermediates; they are optimized for biological screening and not necessarily designed for derivatization.
• If the structure (e.g., via CID 13878027) reveals modifiable positions, medicinal chemistry teams may pursue analog synthesis. Typical transformations might include amide couplings, heteroaryl cross-couplings, or N/O-alkylations appropriate to the scaffold—but such planning requires the confirmed structure.

Best practices before synthetic use:

• Retrieve the full structure and characterize functional handles (e.g., halides, boronates, acids, amines) before proposing reactions.
• Verify stability under planned conditions (base/acid, heat, metal catalysts, oxidative or photochemical steps) via small-scale trials.

Conclusion: Treat LY108742 primarily as a screening ligand/tool compound. Do not rely on it as a general-purpose synthetic reagent without first confirming the molecular identity and compatibility with the intended transformations.

Target Specificity

Target information is not provided in the Product Data for LY108742.

• Intended role: Listed within a small-molecule/compound library (Moligand™), presumably for discovery screening. No specific protein target, pathway, or receptor is claimed here.
• Antigen/epitope/clone/isotype: Not applicable (not an antibody product).
• If the PubChem CID (13878027) resolves to a known ligand, consult curated databases (ChEMBL, BindingDB) for any reported targets. Such data are literature-derived and not specifications of this catalog item.

Conclusion: No target specificity is assigned. Any use as a target-directed probe must be validated by the end user with appropriate positive/negative controls and orthogonal assays.