NNC 11-1607 - Moligand™ , Agonist of M 1 receptor;Agonist of M 2 receptor;Agonist of M 3 receptor;Agonist of M 4 receptor;Agonist of M 5 receptor, CAS No.N612339, Agonist of M 1 receptor;Agonist of M 2 receptor;Agonist of M 3 receptor;Agonist of M 4 receptor;Agonist of M 5 receptor

CAS: N612339 Cat. No.: N612339 PubChem CID: 9985526

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

AGONIST

Meccanismo d'azione

Agonist of M 1 receptor;Agonist of M 2 receptor;Agonist of M 3 receptor;Agonist of M 4 receptor;Agonist of M 5 receptor

Nomi e identificatori

Sorrisi canonici

C1CN2CCC1C(C2)c1nsnc1OCC#Cc1cccc(c1)C#CCOc1nsnc1C1CN2CCC1CC2

IUPAC Name

8-[4-[3-[3-[3-[[4-(1-azabicyclo[2.2.2]octan-8-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazol-3-yl]-1-azabicyclo[2.2.2]octane

InChIKey

TYLFZULSDOOCRC-UHFFFAOYSA-N

INCHI

1S/C30H32N6O2S2/c1-4-21(6-2-16-37-29-27(31-39-33-29)25-19-35-12-8-23(25)9-13-35)18-22(5-1)7-3-17-38-30-28(32-40-34-30)26-20-36-14-10-24(26)11-15-36/h1,4-5,18,23-26H,8-17,19-20H2

Isomeri SMILES

C1CN2CCC1C(C2)C3=NSN=C3OCC#CC4=CC(=CC=C4)C#CCOC5=NSN=C5C6CN7CCC6CC7

PubChem CID

9985526

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinuclidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinuclidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinuclidines
• Alternative Parents: Aralkylamines Alkyl aryl ethers Piperidines Benzene and substituted derivatives Thiadiazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinuclidine - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Piperidine - Benzenoid - Azole - Heteroaromatic compound - Thiadiazole - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as quinuclidines. These are compounds containing a 1-azabicyclo[2.2.2]octane moiety.
• 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

Obiettivi associati (umani)

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (1 Activities)

Discover Target: CHRM5

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

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (1 Activities)

Discover Target: CHRM3

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

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (1 Activities)

Discover Target: CHRM4

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (1 Activities)

Discover Target: CHRM2

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (1 Activities)

Discover Target: CHRM1

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

Application Protocols

Below are general, assay-focused protocols appropriate for small-molecule library compounds. Adjust to your target/system and follow institutional SOPs.

1. DMSO stock preparation (general)

• Weigh compound quickly to minimize moisture uptake. Dissolve to 10 or 20 mM in anhydrous DMSO. Vortex/sonicate briefly if needed. Filter through 0.2 µm PTFE if particulate persists. Aliquot (e.g., 50–100 µL) and store sealed.

2. Enzyme inhibition assay (96-well example)

• Prepare assay buffer (e.g., 50 mM HEPES, 150 mM NaCl, pH 7.5) and substrate per target SOP.
• Prepare 10-point 1:3 serial dilutions from the DMSO stock to achieve 0.03–100 µM final range at 0.5% DMSO (match vehicle in controls).
• Pre-incubate enzyme with compound (5–15 min), add substrate, monitor signal. Fit IC50 with appropriate model; check for time-dependence.

3. Thermal shift (DSF) screening

• Mix protein (e.g., 2–10 µM), dye (per vendor), buffer, and compound (10–50 µM) with matched DMSO. Run melt curve; ΔTm > 1–2 °C may indicate binding. Confirm with orthogonal methods.

4. SPR quick-start

• Immobilize target (amine-coupling or capture). Inject compound in multi-concentration series (e.g., 1–500 µM) in running buffer with identical DMSO content (use DMSO calibration). Assess specificity with reference surface and solvent correction.

Item-specific tested applications or recommended dilutions: Not specified for this item; refer to CoA/Spec Sheet.

Biological Roles

Item-specific biological function or target information is not provided for this compound.

What can be said generally (for small-molecule ligands in discovery)

• Small molecules can modulate protein function by binding to active, allosteric, or interface sites, altering enzyme kinetics, receptor signaling, or protein–protein interactions (general biochemical principles).
• Biophysical methods (SPR, ITC, DSF) quantify binding affinity/enthalpy and thermal stabilization, informing mechanism-of-action hypotheses.
• In cells, observed phenotypes may result from on-target modulation or off-target effects; appropriate controls (vehicle, inactive analogs) and counterscreens (cytotoxicity, reporter interference) are essential.

Caveats

• No clinical/therapeutic claims are made or implied. This material is for laboratory research use only.
• Any putative biological role, pathway mapping, or target annotation should be derived from primary experimental data with this compound and confirmed in orthogonal systems.

Item-specific target, pathway, or MoA: Not specified for this item; refer to CoA/Spec Sheet and the user’s experimental findings.

Buffer Applications

This item is not a buffer reagent per se. However, practical buffer considerations are often crucial for preparing and testing small-molecule ligands in biochemical assays.

General buffer guidance for assay use

• Stock preparation: Dissolve the compound in dry DMSO (e.g., 10 or 20 mM). Store aliquots to avoid repeated freeze–thaw.
• Assay dilution: Add DMSO stock into pre-made buffer to achieve final DMSO typically 0.1–1% v/v; maintain identical vehicle controls.
• Common assay buffers:
  • HEPES or MOPS (20–50 mM) with 100–150 mM NaCl, pH 7.0–7.5.
  • Tris (20–50 mM), pH 7.4–8.0, when enzyme stability allows.
  • Additives: 0.005–0.05% Tween-20 or 0.01% Triton X-100 to mitigate aggregation; 0.1–1 mg/mL BSA to reduce nonspecific binding (as needed).
• Metal sensitivity: If the target is metalloprotein-sensitive, consider chelators (e.g., 0.1–1 mM EDTA) only if compatible with the assay chemistry.
• Filtration: 0.2 µm filter the final assay buffer; equilibrate to temperature before use.

Item-specific buffer compatibility, pH stability, or ionic-strength tolerance: Not specified for this item; refer to CoA/Spec Sheet and pilot experiments.

Green Alternatives

Green chemistry considerations for handling screening compounds focus mainly on solvent selection and waste minimization, since the molecule-specific synthesis is not part of routine use.

Greener solvent choices for solution prep (general)

• Prefer DMSO or ethanol over high-toxicity dipolar aprotics (DMF, NMP) when feasible for stock solutions and assay dilutions.
• For method development and purification, consider ethyl acetate, isopropanol, and supercritical CO2 (SFC) as greener alternatives to chlorinated solvents where compatible.

Illustrative comparison (general guidance)

• DMSO: High solvency, low volatility; broadly accepted in bioassays; moderate environmental impact; viscous and hygroscopic.
• Ethanol: Renewable, low toxicity; limited solubility for very nonpolar solids; assay-compatible at low %.
• DMF/NMP: Powerful solvents but reproductive/toxicological concerns; limit or replace when possible.

Operational tips

• Use miniaturized assays (384/1536-well) to reduce solvent and compound consumption.
• Consolidate compatible waste streams; avoid mixing aqueous and organic waste unnecessarily.
• If preparative chromatography is required, evaluate SFC to reduce solvent volumes.

Item-specific environmental attributes or greener synthesis routes: Not specified for this item; refer to CoA/Spec Sheet.

Pharmaceutical Uses

This material is supplied strictly for research use; it is not a drug substance, not GMP-manufactured, and not intended for human or veterinary use.

Relevant, non-clinical contexts (general)

• Early discovery screening: Use in target identification/validation campaigns, hit expansion, and SAR studies.
• Pre-formulation research: Solubility, stability, and polymorph/excipient compatibility screens may be conducted to assess developability, recognizing that specifications for this item are research-grade.
• Analytical reference: Potential use as a non-compendial reference material in method feasibility work (e.g., LC–MS method scouting) with in-house qualification.

Regulatory status and compendia

• Pharmacopeial monographs, excipient status, or clinical-grade specifications: Not specified for this item; refer to CoA/Spec Sheet. No claims of USP/EP/JP compliance are made.

Important

• No therapeutic claims are made or implied. All use is confined to laboratory research under appropriate institutional oversight.

Physical Properties

Item-specific physico-chemical data were not provided for this listing. The following statements distinguish between product data and general literature guidance.

Item-specific properties

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point, boiling point, density, refractive index, pKa, logP, UV cutoff, water/peroxide/metal content: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for small-molecule screening compounds (literature/practice)

• Many discovery compounds are solids at ambient conditions and are routinely dissolved in anhydrous DMSO to make 10–50 mM stock solutions (literature practice).
• If aqueous work is required, typical approaches include: co-solvent systems (e.g., DMSO 0.1–1% v/v into buffer), pH adjustment for ionizable compounds, and surfactant-assisted solubilization (e.g., 0.01–0.05% Tween-20) (general lab practice).
• For unknown stability, avoid prolonged exposure to heat, light, and moisture; minimize freeze–thaw cycles for stocks (good laboratory practice).

Important

• Do not treat any of the above as specifications. For quantitative physical property values applicable to this SKU/batch, consult the item’s CoA/Spec Sheet and SDS.

Quality and Grades

• Supplied Grade: Moligand™ — Aladdin’s screening-grade small-molecule offering designed for ligand discovery, biochemical/biophysical assays, and early exploratory research.

What Moligand™ typically implies (general description)

• Emphasis on suitability for discovery workflows: identity confirmation by orthogonal methods (e.g., LC–MS, 1H NMR) and assay-ready handling characteristics (general program description). Exact test methods and acceptance criteria vary by item; confirm on the CoA/Spec Sheet.
• Purity level: Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers/inhibitors: Not specified for this item; refer to CoA/Spec Sheet.
• Residual solvents/inorganic content/UV profile: Not specified for this item; refer to CoA/Spec Sheet.

How to use grade information in practice

• For quantitative biochemistry or biophysics, verify batch identity/purity by reviewing the CoA and, if needed, performing in-house QC (e.g., LC–MS purity check in the assay solvent system).
• If low-UV absorbance in HPLC is required, confirm the UV background from the CoA or run a quick UV scan.
• If the compound is sensitive (e.g., hydrolysis, oxidation, photolysis), any stabilizers or special handling will be noted on the CoA; none are specified here.

Reaction and Applications

This product is positioned as a discovery-phase small-molecule ligand (Moligand grade), not primarily as a synthetic reagent. Accordingly, the most relevant applications are assay- and screening-focused rather than bench chemistry transformations.

Discovery and analytical applications (general)

• Biochemical/biophysical assays: Use in enzyme inhibition/activation assays, receptor binding, thermal shift (DSF), microscale thermophoresis (MST), surface plasmon resonance (SPR), and isothermal titration calorimetry (ITC) to explore target engagement.
• Cell-based assays: Evaluate phenotypic or target-driven responses under controlled DMSO levels; include vehicle controls and cytotoxicity counterscreens.
• SAR workflows: Combine activity data with analoging or virtual screening to prioritize follow-up chemistry.
• Orthogonal confirmation: Apply multiple readouts (e.g., DSF + SPR) to deconvolute artifacts (aggregation, fluorescence interference, redox activity). Consider PAINS/interference filters during data triage.

Chemical reactivity notes

• Without a disclosed structure, specific reaction families (e.g., cross-coupling, nucleophilic substitutions) cannot be recommended. If this compound is to be modified, determine functional group profile by NMR/HRMS and consider protecting group strategy as appropriate.

Item-specific reactivity or intended named-reaction use: Not specified for this item; refer to CoA/Spec Sheet.

Reaction Conditions

Not typically applicable. This item is supplied for screening/assay applications rather than as a reagent for performing named organic reactions.

• Item-specific reaction conditions, catalysts, or transformation guidance: Not specified for this item; refer to CoA/Spec Sheet if synthetic use is intended.

General note (if derivatization is attempted)

• Establish functional group profile and stability first (LC–MS/NMR; stress tests for acid/base/oxidant sensitivity).
• Run small-scale scouting reactions under inert atmosphere where appropriate; use dry, oxygen-free solvents; monitor by LC–MS.

Otherwise, focus on the assay-oriented sections (Solvent Selection, Reaction & Applications, Application Protocols) for practical use of this compound.

Safety and Handling

Safety details specific to this item were not provided. Handle conservatively as a research chemical.

Item-specific safety

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

General laboratory safety (defer to SDS for authoritative guidance)

• PPE: Lab coat, safety glasses, and appropriate chemical-resistant gloves (e.g., nitrile). Use in a fume hood to avoid inhalation exposure.
• Avoid: Skin/eye contact, inhalation of dust or aerosols, ingestion. Do not pipette by mouth. Avoid mixing with strong oxidizers or strong acids/bases unless procedure dictates and risk is assessed.
• First aid (overview):
  • Skin/eye contact: Rinse with copious 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; seek medical attention.
• Spill response: Absorb solids or solutions with inert material; minimize dust; collect for disposal. Decontaminate area with appropriate solvent/detergent.
• Waste: Dispose of in accordance with institutional and local regulations for organic laboratory chemicals.

Note

• Without structure-specific data, assume unknown hazard class. Always review and follow the SDS supplied with the batch.

Solvent Selection

Given the lack of item-specific solubility data, start with broadly compatible solvent systems commonly used for small-molecule libraries.

Primary approach (general lab practice)

• DMSO (anhydrous) is the first-choice solvent for discovery compounds to prepare 10–50 mM stocks due to broad solvating power and assay compatibility at 0.1–1% v/v in most biological buffers.

Secondary options (structure-dependent)

• DMF or NMP: Useful when DMSO solubility is limited; verify assay compatibility and cytotoxicity if used in cell work.
• Ethanol or methanol: Suitable for moderately polar organics; typically limit to ≤1% v/v in biological assays.
• Acetonitrile: Good for many neutral organics; can be used for chromatographic method development.
• Water/buffer: Possible with ionizable or highly polar compounds; may require pH adjustment or co-solvent.

Practical guidance

• Perform a small-scale solubility screen (e.g., 1–5 mg in 0.5 mL) across DMSO, DMF, MeOH, EtOH, and ACN; visually inspect and, if needed, quantify by HPLC/UV.
• For aqueous use, prepare DMSO stock then dilute into buffer to a final DMSO content compatible with the assay (often 0.1–0.5% v/v).
• Filter solutions (0.2 µm PTFE for organic; 0.2 µm PVDF for aqueous) to remove particulates before sensitive readouts (SPR, ITC, plate readers).

Item-specific solubility or pKa: Not specified for this item; refer to CoA/Spec Sheet.

Storage and Reconstitution

Item-specific storage/shipping and reconstitution details are limited; follow the guidance below in conjunction with the CoA/SDS.

From product data

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

General best practices

• Store the dry material tightly closed, protected from light and moisture, at room temperature unless the CoA specifies otherwise. Use a desiccant and inert atmosphere if the compound is hydrolytically/oxidatively sensitive (unknown here).
• For working solutions, prepare anhydrous DMSO stocks (e.g., 10–20 mM). Aliquot into inert vials or 96/384-well plates with vapor barriers to minimize evaporation and water uptake.
• Recommended storage of DMSO stocks (general): –20 °C to –80 °C, desiccated, protected from light. Thaw at ambient temperature and vortex to ensure homogeneity. Avoid repeated freeze–thaw by using single-use aliquots.
• Inspect periodically for precipitation, discoloration, or obvious degradation; if observed, prepare fresh stock from solid and/or re-verify by LC–MS.

Item-specific reconstitution solvent, concentration, or stability window: Not specified for this item; refer to CoA/Spec Sheet.

Research Use Only: This product is intended exclusively for laboratory research.

Structure and Identity

Concise identity overview for a library/screening compound supplied under the Moligand grade.

• Product Name (supplier): NNC 11-1607
• SKU: N612339
• Category: Small molecules and compound library (screening collection)
• CAS: N612339 (catalog placeholder; not a standard CAS number)
• PubChem CID: 9985526 (literature identifier)
• InChIKey: 353265 (as provided; appears truncated/non-standard)
• 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 description

• Item-specific structural features (functional groups, ring systems, stereochemistry): Not specified for this item; refer to CoA/Spec Sheet.
• 2D structure (verbal): Not available in the product data. If needed, consult public databases by the listed CID (literature) and confirm against the supplied CoA.

Notes

• Where public-domain identifiers are used (e.g., PubChem CID), users should verify that the public record matches the batch-specific structure and identifiers in the accompanying CoA and NMR/LC–MS data (if provided).

Synthetic Utility

This product is sold as a discrete small-molecule ligand candidate rather than as a general synthetic building block. Without disclosed structure/functional groups, specific synthetic applications cannot be recommended.

• Item-specific reactive handles, protecting group strategies, and cross-coupling viability: Not specified for this item; refer to CoA/Spec Sheet and structural characterization.
• If derivatization is desired (e.g., biotinylation, fluorophore conjugation, or handle installation for pull-downs), first establish the structure and functional group tolerance, then select chemistries accordingly (e.g., amide coupling for amines/acids, click reactions for azide/alkyne, SuFEx for sulfonyl fluorides) — general synthetic guidance only.
• For ADME tool generation, consider installing minimal perturbation tags (e.g., deuterium labels or small photoaffinity groups) contingent on functional group availability — only after confirming activity retention.

Conclusion: Synthetic utility is not typically applicable to this item’s intended use as a screening ligand.

Target Specificity

Item-specific target information is not provided for this listing.

• Primary/secondary targets, binding sites, selectivity panel data, and Ki/IC50 values: Not specified for this item; refer to CoA/Spec Sheet or the user’s internal data.

General guidance for establishing specificity (research context)

• Use a tiered workflow: primary activity assay → orthogonal biophysical confirmation (SPR/ITC/DSF) → counterscreens against related family members → cellular assays with genetic controls (knockdown/overexpression) to link phenotype to target.
• Evaluate common assay interferences (aggregation, redox cycling, fluorescence, detergent sensitivity) and apply appropriate controls (detergent addition, dynamic light scattering, redox probes, inner-filter effect checks).

No claims of biological target or therapeutic classification are made.