LY3502970 - Moligand™ , Agonist of GLP-1 receptor, CAS No.L611660, Agonist of GLP-1 receptor

CAS: L611660 Cat. No.: L611660 PubChem CID: 137319706

등급 & 순도 Moligand™

Synonyms

3-[(1S,2S)-1-({2-(4-fluoro-3,5-dimethylphenyl)-3-({3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}carbonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indol-1-yl}-2-methylcycl

Storage

Room temperature

사양

동의어

3-[(1S,2S)-1-({2-(4-fluoro-3,5-dimethylphenyl)-3-({3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}carbonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indol-1-yl}-2-methylcycl

사양 및 순도

Moligand™

보관 조건

Room temperature

등급

Moligand™

작업 유형

AGONIST

작동 메커니즘

Agonist of GLP-1 receptor

이름과 식별자

정식 스마일

C[C@H]1C[C@]1(c1noc(=O)[nH]1)n1c2c(cc(cc2)[C@H]2CCOC(C2)(C)C)cc1C(=O)N1CCc2nn(c(c2[C@@H]1C)n1ccn(c1=O)c1c(c2c(cc1)n(nc2)C)F)c1cc(c(c(c1)C)F)C

IUPAC Name

3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

InChIKey

USUWIEBBBWHKNI-KHIFEHGGSA-N

INCHI

1S/C48H48F2N10O5/c1-25-18-32(19-26(2)40(25)49)60-42(58-16-15-57(46(58)63)37-11-10-36-33(41(37)50)24-51-55(36)7)39-28(4)56(14-12-34(39)53-60)43(61)38-21-31-20-29(30-13-17-64-47(5,6)23-30)8-9-35(31)59(38)48(22-27(48)3)44-52-45(62)65-54-44/h8-11,15-16,18-21,24,27-28,30H,12-14,17,22-23H2,1-7H3,(H,52,54,62)/t27-,28-,30-,48-/m0/s1

이성체 SMILES

C[C@H]1C[C@]1(C2=NOC(=O)N2)N3C4=C(C=C(C=C4)[C@H]5CCOC(C5)(C)C)C=C3C(=O)N6CCC7=NN(C(=C7[C@@H]6C)N8C=CN(C8=O)C9=C(C1=C(C=C9)N(N=C1)C)F)C1=CC(=C(C(=C1)C)F)C

PubChem CID

137319706

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Phenylpyrazoles N-alkylindoles Indoles Indazoles m-Xylenes Pyrrole carboxamides 2-heteroaryl carboxamides Fluorobenzenes Substituted pyrroles Oxanes N-substituted imidazoles Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds 1,2,4-oxadiazoles Ureas Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Phenylpyrazole - N-alkylindole - Indole - Indazole - Benzopyrazole - 2-heteroaryl carboxamide - M-xylene - Xylene - Pyrrole-2-carboxylic acid or derivatives - Pyrrole-2-carboxamide - Halobenzene - Fluorobenzene - Benzenoid - Substituted pyrrole - Oxane - N-substituted imidazole - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Pyrazole - Oxadiazole - Imidazole - Azole - 1,2,4-oxadiazole - Urea - Carboxamide group - Oxacycle - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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

관련 대상(인간)

GLP1R Tclin Glucagon-like peptide 1 receptor (0 Activities)

Discover Target: GLP1R

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 883.000 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 882.378 Da
• Monoisotopic Mass: 882.378 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 65
• Formal Charge: 0
• Complexity: 1950.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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 application protocols are not provided for this catalog entry.

• Tested applications (WB, IHC, IF, FC, cell‑based assays, biochemical assays): Not specified for this item; refer to CoA/Spec Sheet.
• Recommended working concentrations/dilutions: Not specified for this item; refer to CoA/Spec Sheet.
• Positive/negative controls: Not specified for this item; consult relevant literature for your assay system.

General guidance (for planning purposes only):

• Prepare fresh assay dilutions from a frozen DMSO master stock immediately before use.
• Include vehicle controls at the same final DMSO percentage as treated wells.
• Establish concentration–response curves across ≥8 points with duplicates/triplicates and incorporate counter‑screens to identify assay interference.

For detailed, target‑specific protocols, consult peer‑reviewed reports and adapt to your platform.

Biological Roles

This product is offered as a small‑molecule research ligand for in vitro and discovery use. No biological claims are made for this specific catalog item.

General context (literature, not item‑specific):

• LY‑series designations are commonly used for discovery compounds investigated as modulators of specific protein targets (e.g., GPCRs, enzymes). Such ligands are employed to interrogate signaling pathways, second‑messenger production, and downstream transcriptional responses in cellular systems.
• Small‑molecule agonists/antagonists can serve as chemical probes to map receptor pharmacology, reveal structure–activity relationships (SAR), and differentiate on‑target effects from off‑target pathways using counter‑screens.
• Typical readouts include changes in cyclic nucleotides, kinase phosphorylation patterns, reporter gene activity, or phenotypic outputs (e.g., metabolic flux), depending on the target.

Good experimental practice:

• Establish concentration–response curves in multiple assay formats to confirm mechanism consistency.
• Assess selectivity using a representative panel of related targets to avoid misattributing activity.
• Incorporate time‑course studies to distinguish primary from compensatory cellular responses.

Item‑specific target assignment, potency, efficacy, or selectivity: Not specified for this item; refer to CoA/Spec Sheet and primary references.

Research use only: This product is not intended for diagnostic, clinical, or therapeutic applications.

Buffer Applications

This compound is not a buffering agent and is not used to prepare defined pH buffer systems.

Practical notes for assay buffers (general guidance):

• Prepare ligand stocks in DMSO and dilute into physiologically relevant buffers (e.g., HEPES‑ or phosphate‑based) immediately before use.
• Maintain final organic solvent content at levels tolerated by your assay (commonly ≤0.1–1% v/v).
• Include carrier protein (e.g., 0.1% BSA) or mild detergent (e.g., 0.01% Tween‑20) where nonspecific adsorption or aggregation is a concern.

Item‑specific buffer compatibility or precipitation limits: Not specified for this item; refer to CoA/Spec Sheet.

Green Alternatives

As a research ligand rather than a solvent or reaction reagent, green chemistry considerations primarily concern the choice of handling solvents and consumables.

• Prefer greener solvents for stock preparation and cleaning when compatible with assay requirements:
  • Replace high‑hazard aprotic solvents (e.g., DMF, NMP) with DMSO or ethanol where solubility permits.
  • Use acetonitrile over chlorinated solvents for analytical sample prep when feasible.
• Minimize solvent volumes by preparing concentrated stocks and using low‑dead‑volume vials and plates.
• Choose recyclable glass vials and solvent‑resistant, low‑sorption plastics to reduce waste and compound loss.

Illustrative comparison (general):

• DMSO: strong solvency, low volatility; widely accepted in HTS; not ranked as highly hazardous compared to DMF/NMP.
• Ethanol: renewable origin options; good for cleanup and some dilutions; limited solvency for very lipophilic ligands.
• DMF/NMP: powerful but higher EH&S concerns; reserve for cases where no alternative achieves solubility.

Additional measures:

• Implement miniaturized assays (384/1536‑well formats) to cut solvent and compound consumption.
• Plan batch preparation of assay‑ready plates to reduce repeated thaw/refreeze cycles and associated waste.

Item‑specific environmental data (biodegradability, VOC status, etc.): Not specified for this item; refer to SDS.

Pharmaceutical Uses

No excipient or pharmacopeial status is provided for this item. It is offered strictly for research use only.

Discovery/development context (general, non‑clinical):

• Small‑molecule ligands of this type are commonly employed as reference materials, tool compounds, or HTS hits/leads in preformulation screens (solubility, stability, permeability) to guide medicinal chemistry optimization.
• They may be used to qualify analytical methods (e.g., LC–MS, HPLC) and to develop bioanalytical assays for exposure measurements in preclinical models.
• Salt screening and polymorph assessment can be explored at the research stage to understand developability risks; any such data for this specific item are not provided here.

Regulatory and quality notes:

• Not intended for human or veterinary use. No GMP or clinical grade is claimed or implied.
• Any future pharmacopoeial or clinical usage would require comprehensive CMC, toxicology, and regulatory submissions—outside the scope of this research product.

Item‑specific compendial listing, residual solvent class compliance, or impurity profile: Not specified for this item; refer to CoA/Spec Sheet.

Physical Properties

Item‑specific physicochemical specifications are not provided in the product data and should be confirmed on the CoA.

• 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/general): For small‑molecule research ligands, solid forms often melt in the 80–250 °C range depending on salt form and polymorph; the value for this item is not specified.
• Boiling point (literature/general): Not typically applicable for solid, high‑MW research ligands; not specified for this item.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD (literature/general): Discovery ligands frequently target logP 1–5 to balance permeability and solubility; the actual value is not specified here.
• Aqueous solubility (general practice): These ligands are commonly handled as DMSO stock solutions (e.g., 10–50 mM) and diluted into assay buffer; item‑specific solubility is not specified.
• pKa(s): Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.

Notes:

• Polymorph, salt form, and hydration state (if any) can significantly affect melting point and solubility. Verify the exact form supplied in the lot documentation.
• For analytical planning (LC–MS, HPLC methods), reference the CoA for UV profile and any recommended chromatographic conditions if provided.

Quality and Grades

• Grade/Purity: Moligand™

What Moligand™ implies (general description):

• Moligand™ designates compounds intended for molecular recognition studies, target engagement assays, and screening/deck applications. Emphasis is placed on identity confirmation, suitability for high‑throughput screening (HTS), and compatibility with common assay solvents (e.g., DMSO).

Item‑specific details:

• Exact purity specification, residual solvent limits, counter‑ion/salt form, water content, and metal limits: Not specified for this item; refer to CoA/Spec Sheet.
• UV cutoff and chromatographic suitability (HPLC/UPLC): Not specified for this item; refer to CoA/Spec Sheet.

Recommended quality controls (good practice):

• Verify identity by LC–MS and/or HRMS upon receipt, especially for screening deck onboarding.
• Record retention time, MS adducts, and UV profile in your in‑house database for traceability across lots.
• If orthogonal purity confirmation is required for SAR or probe use, consider quantitative NMR (qNMR) or evaporative light scattering detection (ELSD) alongside HPLC.

Notes on stabilizers and form:

• No stabilizers are specified for this item. If a salt form or solvate is supplied, the CoA will list the counter‑ion/stoichiometry. For rigorous potency comparisons, normalize concentrations to free‑base equivalent where applicable.

Reaction and Applications

This catalog entry is positioned as a screening/ligand tool compound rather than a synthetic reagent or building block.

• Primary application: inclusion in small‑molecule libraries for high‑throughput screening (HTS), target validation, and medicinal chemistry follow‑up assays.
• Assay contexts (general): receptor binding/activation assays, reporter gene assays, cAMP/β‑arrestin readouts, and biophysical methods (e.g., DSF, MST) where appropriate for the target class.
• Profiling: use in in vitro panels (absorption, permeability, metabolic stability, protein binding) to support SAR decisions.

Not typically applicable:

• Named organic reactions (e.g., cross‑couplings, additions) are not a focus for this item; it is not intended as a reagent.

Best practices for screening use:

• Prepare a master DMSO stock of known concentration (gravimetric or by qNMR) to reduce serial dilution errors.
• Track freeze–thaw cycles to avoid potency drift due to degradation or evaporation.
• Include orthogonal assay modalities (e.g., biochemical vs. cell‑based) to confirm on‑target activity and rule out reporter or fluorescence interference.
• Control for aggregation/artifacts by incorporating detergent (e.g., 0.01% Tween‑20) and counter‑screens (e.g., AMP dehydrogenase or β‑lactamase) as needed.

Item‑specific activity, EC50/IC50, or target annotations: Not specified for this item; refer to CoA/Spec Sheet and primary literature.

Reaction Conditions

Not typically applicable. This product is a research ligand/tool compound, not a reagent for performing synthetic transformations.

If chemical modification is attempted (general guidance only):

• Solvents: anhydrous polar aprotics (DMSO, DMF, NMP) or chlorinated solvents depending on functional groups; evaluate greener options first.
• Temperatures: maintain mild conditions to preserve sensitive heterocycles/functional groups; monitor by LC–MS.
• Atmosphere: inert gas (N2/Ar) for air/moisture‑sensitive moieties.
• Purification: reversed‑phase preparative HPLC or flash chromatography; confirm purity by orthogonal methods.

Item‑specific reaction parameters, catalysts, or yields: Not specified for this item; refer to CoA/Spec Sheet.

Safety and Handling

Hazard and precautionary information are not provided in the product data. Always consult the Safety Data Sheet (SDS) for authoritative guidance before use.

• GHS classification: Not specified for this item; refer to SDS.
• Signal word / H‑statements / Pictograms: Not specified for this item; refer to SDS.

General laboratory precautions for small‑molecule research ligands:

• Personal protective equipment: lab coat, safety glasses, and appropriate gloves (e.g., nitrile). Avoid inhalation of dust or aerosols; handle powders in a fume hood.
• Handling: Minimize exposure to ambient moisture and light until stability is confirmed. Prepare stock solutions using anhydrous solvents (commonly DMSO) where appropriate.
• Incompatibilities: Strong oxidizers and strong acids/bases may degrade sensitive functional groups; verify stability for your application.
• First aid (overview; refer to SDS):
  • Inhalation: move to fresh air; seek medical attention if symptoms persist.
  • Skin/eye contact: rinse with water for at least 15 minutes; remove contaminated clothing; seek medical attention as needed.
  • Ingestion: rinse mouth; do not induce vomiting; obtain medical advice.
• Spill/leak: Avoid dust formation. Contain and absorb with inert material, collect in labeled container for disposal.
• Waste disposal: Follow institutional and local regulations for organic laboratory chemicals; incineration via a licensed waste contractor is typical.

Special risks:

• Pharmacologically active compounds may exhibit bioactivity at very low doses. Use micro‑scale handling practices and closed vessels to prevent exposure.

Solvent Selection

This compound is supplied for discovery screening and is typically handled as a concentrated stock in aprotic polar solvents.

• Primary solvent (practice): DMSO is the default for small‑molecule screening stocks due to broad solubilizing power and assay compatibility.
• Alternative cosolvents: DMF, NMP, ethanol, methanol, acetonitrile (assay‑dependent). Water miscibility should be verified experimentally after dilution into buffer.
• Buffer dilution: Dilute DMSO stocks into assay buffer to the final required concentration, keeping DMSO at ≤0.1–1% v/v depending on cell/tissue tolerance.

Polarity/miscibility (general guidance):

• Polar aprotic solvents (DMSO, DMF) maximize solubility for heteroatom‑rich ligands.
• For less polar scaffolds, add a small fraction of ethanol or acetonitrile to facilitate dissolution before buffer dilution.

Practical tips:

• Warm gently (25–40 °C) and vortex/sonicate to aid dissolution. Avoid prolonged heating.
• Filter (0.22 µm PTFE) if particulate persists; check for adsorption losses with low‑binding plastics or glass vials.
• Determine maximum tolerated solvent percentage for your biological assay beforehand.

Quick comparison (general):

• DMSO: highest solvency, widely accepted; viscous, hygroscopic.
• DMF/NMP: strong solvents but with higher toxicity profiles; use only if necessary.
• Ethanol/MeOH: good miscibility with water; may perturb membrane integrity at >1–2% in cell assays.

Item‑specific solubility, pKa, logP: Not specified for this item; refer to CoA/Spec Sheet.

Storage and Reconstitution

• Storage conditions (from product data): Room temperature. For long‑term integrity, many laboratories store small‑molecule solids at 2–8 °C or −20 °C desiccated; follow your institutional practices and the CoA/SDS guidance.
• Shipping: Not specified for this item; refer to CoA/Spec Sheet.
• Appearance/form: Not specified for this item; refer to CoA/Spec Sheet.

Reconstitution (general best practices for screening compounds):

• Solvent: Use anhydrous DMSO to prepare a concentrated master stock (e.g., 10–50 mM, as solubility permits). The exact solubility for this item is not specified.
• Technique: Warm gently to room temperature, vortex, and, if needed, sonicate briefly. Avoid aqueous exposure until ready to dilute into buffer.
• Aliquoting: Dispense single‑use aliquots in low‑sorption vials/plates to minimize freeze–thaw and adsorption losses.
• Storage of solutions: Store DMSO stocks at −20 °C to −80 °C, protected from light and moisture. Record the number of freeze–thaw cycles and discard if precipitation, discoloration, or potency drift is observed.
• Light/moisture: Protect from prolonged light and humidity; use desiccant and amber containers where appropriate.

Stability data (item‑specific): Not specified for this item; refer to CoA/Spec Sheet. Always verify solution stability in your assay matrix prior to critical experiments.

Research use only. Not for human or veterinary use.

Structure and Identity

A small‑molecule library ligand supplied for discovery screening.

• Product name: LY3502970 (literature: non‑peptidic small‑molecule ligand; see notes below)
• SKU: L611660
• Category: Small Molecules & Compound Libraries (Moligand™)
• CAS: 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.
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• InChIKey: Provided as "368303" in product data; full InChIKey format is not specified for this item; refer to CoA/Spec Sheet.
• PubChem CID (product data): 137319706

Structural features (general, literature context — not item‑specific):

• LY3502970 has been described in the literature as a nonpeptidic agonist scaffold used in receptor pharmacology research. Detailed functional groups, ring systems, and stereochemistry must be confirmed from primary references or the CoA for this specific lot.

2D structure description (general guidance):

• As a small‑molecule ligand, expect a polycyclic/heteroatom‑containing scaffold with polar functional groups tuned for receptor binding and physicochemical balance for cell‑based assays. Exact substituents and stereocenters are lot‑/structure‑specific and are not provided here.

Important: For definitive identity confirmation (MF, MW, exact structure, stereochemistry), consult the Certificate of Analysis (CoA) or specification sheet supplied for this catalog item.

Synthetic Utility

This item is supplied as a finished small‑molecule ligand for screening and is not intended as a synthetic building block.

General considerations (if derivatization is desired in research settings):

• Without item‑specific structural details, no definitive functional group reactivity can be provided. If the scaffold contains common handles (e.g., aryl halides, amines, acids), late‑stage diversification might be possible via cross‑coupling or amide formation, but this must be confirmed against the actual structure and IP constraints.
• For probe development, installation of reporter tags (biotin, fluorophores) typically proceeds via amide/urea/Click chemistry from preexisting functional handles; stability of the pharmacophore should be verified.

Limitations:

• Named reaction conditions, protecting group strategies, or orthogonal chemistry cannot be recommended without a confirmed structure and functional group map for this item.

Item‑specific reactive functionality and compatibility: Not specified for this item; refer to CoA/Spec Sheet.

Target Specificity

Target/assay specificity for this catalog item is not provided.

• Target name/class: Not specified for this item; refer to CoA/Spec Sheet.
• Potency/efficacy metrics (e.g., EC50/IC50, Emax): Not specified for this item; refer to CoA/Spec Sheet.
• Selectivity profile and off‑target panel data: Not specified for this item; refer to CoA/Spec Sheet.
• Species reactivity or cross‑species activity: Not specified for this item; refer to CoA/Spec Sheet.

Note: For use as a chemical probe, confirm target engagement with orthogonal assays and include appropriate negative/positive controls sourced from peer‑reviewed literature.

자주 묻는 질문

How should this product be stored?

Store at room temperature.

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.

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

The CAS Number is L611660. InChIKey USUWIEBBBWHKNI-KHIFEHGGSA-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.