VU0467154 - Moligand™, 10 mM in DMSO , CAS No.1451993-15-9

CAS: 1451993-15-9 Cat. No.: V1494603 Formule: C₁₇H₁₅F₃N₄O₃S₂ Poids moléculaire: 444.45 PubChem CID: 73774630

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

VU0467154 is a positive allosteric modulator of the M4 muscarinic acetylcholine receptor ( mAChR ) , potentiating the response to ACh with pEC 50 s of 7.75, 6.2 and 6 for rat, human and cynomolgus monkey M4 receptor, respectively.

Specifications

Spécifications et pureté

Moligand™, 10 mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Noms et identifiants

• Isomères SMILES: CC1=C(N=NC2=C1C(=C(S2)C(=O)NCC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F)N)C
• PubChem CID: 73774630
• Poids moléculaire: 444.45

Application Protocols

No manufacturer-validated protocols are provided for this specific item. The following is general assay guidance for small-molecule screening ligands; adapt to your target and detection technology.

• Stock preparation (general)

  • Allow vial to equilibrate to room temperature in a desiccator. Weigh quickly. Prepare a 10–50 mM stock in anhydrous DMSO; vortex and sonicate if needed. Filter (0.2 µm PTFE) for sensitive assays.

• Biochemical assay example (general)

  • Prepare serial dilutions (e.g., 10-point 3-fold) in assay buffer maintaining constant DMSO (e.g., 0.3% v/v).
  • Incubate with target protein under optimized conditions (time, temperature, cofactors). Read via appropriate detection (fluorescence, luminescence, absorbance). Fit to a four-parameter logistic model to obtain IC50/EC50.

• Biophysical binding (general)

  • DSF: 2–10 µM protein, 1–5× dye, compound across 1–100 µM; monitor Tm shifts.
  • SPR/MST: Ensure solubility and absence of aggregates (detergent control). Determine KD and kinetic parameters when signal permits.

• Cell-based assay example (general)

  • Dilute DMSO stocks into media to achieve target concentrations with ≤0.1–0.5% DMSO. Include vehicle and positive controls. Assess viability in parallel.

• Data quality controls

  • Include duplicates/triplicates, Z′ factor evaluation for HTS plates, and counterscreens to identify assay interference.

• Note

  • These are general guidelines, not validated for VU0467154.

Biological Roles

Item-specific biological target(s) and mechanism are not provided in the current listing.

• Item-specific (from Product Data)

  • Target, pathway, and MoA: Not specified for this item; refer to CoA/Spec Sheet and primary literature linked to CAS 1451993-15-9 or CID 73774630.

• General considerations for screening ligands

  • Such compounds are used to interrogate protein targets (enzymes, GPCRs, ion channels, transporters) or pathways in biochemical and cell-based systems.
  • Typical objectives include potency profiling (IC50/EC50), selectivity assessment across related isoforms or off-target panels, and establishing preliminary structure–activity relationships (SAR).
  • Orthogonal confirmation (e.g., biophysical binding, cellular target engagement such as CETSA) is recommended to validate on-target effects.

• Assay interference and liabilities (general)

  • Evaluate Pan-Assay INterference (PAINS) risks, fluorescent/colored chromophores, redox activity, and aggregation propensity (include non-ionic detergents and counterscreens).
  • Determine cytotoxicity windows (e.g., resazurin/ATP assays) to select screening concentrations.

• Research use limitation

  • For research use only (as stated in Product Data). No clinical or diagnostic applications are implied.

Buffer Applications

VU0467154 is not a buffering agent. However, practical notes apply when formulating assay solutions.

• Applicability

  • Not a classical buffer component; does not define a pH range or buffer capacity in aqueous media (item-specific pKa not provided).

• Practical guidance for assay buffers (general)

  • Prepare a high-concentration DMSO stock, then dilute into assay buffer to the desired test concentration, keeping final DMSO typically ≤0.1–0.5% v/v (validate tolerance for your assay and cells).
  • Common assay buffers: HEPES, PBS, Tris, or assay-specific proprietary buffers; select based on target stability and detection chemistry.
  • To mitigate aggregation, include 0.01–0.05% v/v non-ionic detergent (e.g., Tween 20, Pluronic F-127) where compatible.
  • Pre-wet plasticware or use low-binding plates to minimize compound adsorption.

• Notes

  • Solubility and stability of VU0467154 in aqueous buffers are not specified; confirm by visual inspection and analytical checks (e.g., UPLC at t0/tend).

Green Alternatives

For solution preparation and any synthetic manipulation around this ligand, consider greener solvent choices where feasible.

• Stock solution preparation (general)

  • Prefer pharmaceutical-grade or low-impurity DMSO and minimize volumes. When assay-compatible, ethanol or isopropanol can partially substitute DMSO to reduce environmental burden, acknowledging reduced solvating power.

• Workup and purification (general)

  • Replace dichloromethane with ethyl acetate/MTBE or cyclopentyl methyl ether (CPME) where performance allows.
  • Substitute acetonitrile with ethanol or acetone in chromatography/mobile phases if resolution and detection remain acceptable.

• Comparison (general guidance)

  • DMSO vs. NMP/DMF: DMSO preferred due to lower hazard classification and better biodegradability; DMF/NMP are effective but have higher health and regulatory concerns.
  • CPME/2-MeTHF vs. THF/Et2O: improved stability (reduced peroxide formation for CPME), better E-factors in many extractions; verify solubility/selectivity.

• Operational practices

  • Concentrate and recycle solvent where allowed; adopt microscale assays to minimize solvent use.
  • Use aqueous buffers with minimal co-solvent for biochemical assays whenever compatible with solubility and target stability.

• Note

  • No item-specific environmental metrics are available for VU0467154; apply general green chemistry principles.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or approved pharmaceutical application is provided for VU0467154.

• Item-specific (from Product Data)

  • Regulatory/compendial listings: Not specified for this item; refer to CoA/Spec Sheet.

• Research/manufacturing context (general)

  • As a Moligand™ research compound, VU0467154 may serve as an internal reference or tool in discovery programs, formulation screening for in vitro testing, or as a comparator in preclinical method development.
  • If formulation is necessary for in vivo exploratory studies, standard preclinical enabling practices apply (vehicle screens, solubilizers like Captisol, PEG/EtOH/saline systems), but no such uses are specified or endorsed here.

• Compliance and limitations

  • For research use only. Not for human or veterinary use, clinical diagnosis, or as an API/excipient in marketed products.

• Documentation

  • For any regulated work, request the CoA, SDS, and available analytical data (e.g., purity by HPLC, identity by LC–MS/NMR) to meet internal QA requirements.

Physical Properties

Item-specific physical data are not disclosed in the current product record.

• Item-specific (from Product Data)

  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.

• Literature/computed properties (general guidance, not specific to this item)

  • For small-molecule screening ligands, handling typically assumes a solid at ambient temperature with dissolution in polar aprotic solvents (e.g., DMSO). However, the actual state (solid/oil) and exact properties of VU0467154 must be verified on the CoA.
  • Boiling point, melting point, density, solubility profile, logP/logD, pKa, and refractive index: Not specified for this item; consult CoA/SDS or peer-reviewed literature for CAS 1451993-15-9.

• Practical notes (general, non-specification)

  • Many discovery ligands are formulated as DMSO stocks (e.g., 10–50 mM) for HTS/lead optimization workflows; verify solubility empirically for VU0467154.
  • If hygroscopicity or polymorphism is a concern, perform a small-scale Karl Fischer and DSC/TGA as needed; no such attributes are specified for this item.

Quality and Grades

• Item-specific (from Product Data)

  • Grade: Moligand™ (Aladdin small-molecule screening ligand line)
  • Purity: Not specified for this item; refer to CoA/Spec Sheet.
  • Stabilizers/Additives: Not specified for this item; refer to CoA/Spec Sheet.

• What Moligand™ implies (general program description)

  • Intended for discovery research, including biochemical assays, biophysical binding methods (e.g., DSF, SPR, MST), and cell-based pharmacology.
  • Typically qualified by orthogonal identity tests (e.g., LC–MS/HRMS and 1H NMR) and purity assessment (e.g., HPLC/UPLC at multiple wavelengths). Exact tests and acceptance criteria are item-specific and reported on the CoA.
  • Lot-specific attributes such as salt form, hydration/solvation state, and residual solvents are disclosed on the CoA.

• Chromatography and UV considerations (general)

  • For use in optical assays, check the UV–vis background and fluorescence of the compound to avoid assay interference; low-UV chromatographic solvents and baseline scans are recommended before HPLC quantitation.

• What to verify on receipt

  • Confirm lot identity via CoA (CAS, formula if stated, LC–MS m/z), check appearance, and verify purity to your internal threshold if mission-critical.

Reaction and Applications

This product is supplied as a screening ligand rather than a synthetic reagent; there are no manufacturer-listed reaction applications.

• Discovery and assay applications (general, not item-specific)

  • Use in target engagement assays: DSF/thermal shift, SPR/MST/ITC for binding thermodynamics and kinetics.
  • Biochemical inhibition/activation assays: enzyme or receptor functional readouts (e.g., fluorescence, luminescence, absorbance) with appropriate controls.
  • Cell-based pharmacology: reporter gene assays, calcium flux, second-messenger readouts, or phenotypic screens; confirm permeability and cytotoxicity windows.

• Assay design tips

  • Prepare concentrated, anhydrous DMSO stocks; confirm compound integrity by LC–MS before screening campaigns.
  • Include DMSO vehicle controls and, when available, orthogonal probe compounds.
  • Triage false positives using counterscreens (e.g., redox cycling, aggregation with detergent, interference in detection modality).

• If leveraging in chemistry workflows (general)

  • When structure is available, the compound may serve as a starting point for SAR. Standard medicinal chemistry tactics (bioisosteres, heteroatom scans, lipophilicity tuning) apply, but no specific derivatization guidance can be given without the disclosed structure of VU0467154.

Reaction Conditions

Not typically applicable. VU0467154 is sold as a finished screening ligand rather than as a reagent for promoting or undergoing a specific named reaction.

• Item-specific (from Product Data)

  • No reaction conditions are specified for this item; refer to CoA/Spec Sheet if derivatization guidance is provided in literature.

• If derivatization is pursued (general, structure-dependent)

  • Solvents: anhydrous polar aprotics (DMF, DMSO, NMP) or nonpolar media as dictated by the scaffold.
  • Bases/acids: selection depends on functional groups; mild conditions preferred to preserve sensitive motifs.
  • Temperatures: start at ambient; escalate cautiously after stability is established by TLC/UPLC.
  • Workup: quench carefully, partition using greener solvents where possible, and monitor for decomposition.

• Outcome expectations

  • Yields, selectivity, and times are highly structure-dependent; no generalized values are meaningful for this item without its disclosed functional groups.

Safety and Handling

Safety data specific to VU0467154 are not provided in this listing; always consult the SDS prior to use.

• Item-specific hazard info (from Product Data)

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

• General laboratory precautions (for small-molecule ligands)

  • Use in a chemical fume hood; avoid inhalation, ingestion, and skin/eye contact.
  • Recommended PPE: lab coat, safety glasses, and appropriate chemical-resistant gloves (e.g., nitrile). Change gloves regularly.
  • Avoid incompatible conditions typical for organic compounds: strong oxidizers, strong acids/bases (as applicable once structure is known), ignition sources, and prolonged light exposure if chromophores suggest photosensitivity.
  • Weigh quickly if air/moisture sensitive. If sensitivity is unknown, store tightly sealed under inert headspace.

• First-aid overview (general)

  • Skin/eye contact: rinse with water for at least 15 minutes; seek medical attention.
  • Inhalation: move to fresh air; seek medical attention if symptoms persist.
  • Ingestion: rinse mouth; do not induce vomiting; seek medical attention.

• Waste disposal

  • Collect organic waste in accordance with institutional and local regulations; avoid drain disposal.

• Transportation and stability

  • Shipped on dry ice + cold packs as per Product Data; keep frozen on receipt and minimize freeze–thaw cycles.

Solvent Selection

With no item-specific solubility given, choose solvents based on standard practice for discovery ligands and verify experimentally.

• General solvent strategy (literature/practice)

  • Primary stock solvent: DMSO (anhydrous) for 10–50 mM screening stocks.
  • Secondary options: DMF or NMP for difficult-to-dissolve compounds; ethanol or isopropanol if compatible with the assay; aqueous buffers with co-solvent once fully dissolved.
  • For preparative workup or crystallization, typical organic solvents include ethyl acetate, dichloromethane, methanol, acetonitrile, and toluene; selection depends on the actual structure and polarity.

• Practical guidance

  • Warm gently (e.g., 25–40°C) and vortex/sonicate to assist dissolution; avoid prolonged heating.
  • Filter stock solutions (0.2 µm PTFE) for biophysical assays to remove particulates.
  • Control final DMSO percentage in biochemical/cell assays (commonly ≤0.1–0.5% v/v; check assay tolerance).

• Comparison (general)

  • DMSO: excellent solvating power, miscible with water; may affect cell membranes at >0.5–1%.
  • DMF/NMP: strong solvents; higher cytotoxicity risk—limit final assay %.
  • Ethanol/IPA: lower solvating power than DMSO; better biocompatibility at low %.

• Note

  • No item-specific solubility, logP, or pKa are provided; determine experimentally for VU0467154.

Storage and Reconstitution

• Item-specific (from Product Data)

  • Storage Conditions: Store at −80°C.
  • Shipped In: Dry ice packs + Cold packs.
  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.

• Handling on receipt

  • Inspect the package for integrity. Immediately transfer the vial to a −80°C freezer. Avoid unnecessary freeze–thaw cycles; aliquot solids or solutions as appropriate.

• Reconstitution (general guidance for small molecules; not item-specific)

  • Allow the sealed container to warm to room temperature in a desiccator before opening to prevent moisture condensation.
  • Prepare concentrated stock solutions in anhydrous DMSO (e.g., 10–50 mM), verifying complete dissolution. Record the exact concentration by weight or by quantitative NMR/UV if applicable.
  • For working solutions, dilute into assay buffer or media, controlling final DMSO content (commonly ≤0.1–0.5% v/v). Use freshly prepared dilutions.

• Stability considerations

  • Protect from light if the structure contains chromophores (unknown for this item). Store solutions at −20 to −80°C in inert-atmosphere vials where possible. Document freeze–thaw cycles; discard if precipitation, color change, or degradation is observed by LC–MS/UPLC.

• Documentation

  • Maintain lot number, preparation date, and storage history. Consult the CoA/SDS for any item-specific stability or incompatibility statements.

Structure and Identity

Brief overview: VU0467154 is supplied under Aladdin's Moligand™ line as a research-only small-molecule screening ligand.

• Item-specific (from Product Data)

  • SKU: V1494603
  • Product Name: VU0467154
  • CAS: 1451993-15-9
  • CID: 73774630
  • Grade: Moligand™
  • 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: Not specified for this item; refer to CoA/Spec Sheet.

• Structural features (general guidance)

  • The exact functional groups, ring systems, and stereochemistry are not provided in the current listing. Please consult the Certificate of Analysis or primary literature associated with CAS 1451993-15-9 for a definitive 2D structure and stereochemical descriptors.
  • As a Moligand™ screening compound, VU0467154 is intended for target engagement studies, SAR exploration, and as a potential reference chemotype in biochemical or cell-based assays.

• 2D structure (descriptive, not item-specific)

  • Not specified for this item; refer to CoA/Spec Sheet or trusted databases linked to the CAS/CID above.

Synthetic Utility

VU0467154 is provided as a screening ligand, not a generic building block; no specific synthetic transformations are claimed for this item.

• Item-specific (from Product Data)

  • Functional groups and handles for derivatization: Not specified for this item; refer to CoA/Spec Sheet.

• General considerations (when structure is available)

  • If the scaffold is disclosed, medicinal chemistry optimization may target potency, selectivity, solubility, and metabolic stability through substituent modification, heteroatom incorporation, or scaffold hopping.
  • Typical tactics include bioisosteric replacement, halogen scans, ring contractions/expansions, and modulation of pKa/logD. Protection/deprotection strategies depend on present functional groups (amines, acids, heteroaromatics, etc.).

• Analytical support

  • Purification by flash chromatography or preparative HPLC with multiwavelength monitoring; identity confirmed by HRMS and 1H/13C NMR. Chiral separation may be required if stereocenters exist (not specified here).

• Note

  • Without disclosed structure, no named reactions or reagent roles can be responsibly recommended for VU0467154.

Target Specificity

• Item-specific (from Product Data)

  • Primary target, isoform selectivity, species reactivity, and mode of action: Not specified for this item; refer to CoA/Spec Sheet and peer-reviewed literature for CAS 1451993-15-9 / CID 73774630.

• General guidance for users

  • Confirm target engagement using at least two orthogonal methods (e.g., biochemical potency and biophysical binding).
  • Establish selectivity panels early (close homologs, safety pharmacology set) to de-risk off-target activity.
  • Map concentration–response curves across matrices (protein-only vs. cellular) to understand permeability and efflux liabilities.

• Note

  • No antibody-like attributes (clone, isotype) apply; this is a small-molecule ligand.