GR 103691 - Moligand™, 10 mM in DMSO , CAS No.162408-66-4

CAS: 162408-66-4 Cat. No.: G1493352 Fórmula: C₃₀H₃₅N₃O₃ Peso molecular: 485.62

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

GR 103691 is a potent, selective dopamine D 3 receptor antagonist with a K i value of 0.4 nM. GR 103691 shows more than 100-fold selectivity for human dopamine human (h)D 3 over hD 4 and hD 1 sites.

Specifications

Especificaciones y pureza

Moligand™, 10 mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ANTAGONIST

Propiedades del producto

• pKa: pKa: 7.87
• Datos Ki: D3DR: Ki= 0.32 nM (human)

Nombres e identificadores

• Isómeros SMILES: CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NCCCCN3CCN(CC3)C4=CC=CC=C4OC
• WGK Alemania: 3
• Peso molecular: 485.62
• Reaxy-Rn: 8367224
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8367224&ln=

Propiedades químicas y físicas

• Índice de refracción: n20D1.58 (Predicted)
• Punto de ebullición (°C): ~688.72° C at 760 mmHg (Predicted)
• Punto de fusión (°C): ~294.22° C (Predicted)

Application Protocols

No vendor-validated protocols are provided in the Product Data for GR 103691. The following are general, fit-for-purpose guidelines for small-molecule tool compounds in biochemical or cellular assays.

Example workflow (general):

• Stock: Prepare 10–50 mM in DMSO. Store single-use aliquots at −80 °C.
• Assay plate setup: Perform 10-point 1:3 serial dilutions keeping final DMSO constant (e.g., 0.1% v/v).
• Readouts: Choose assay-specific detection (e.g., fluorescence, luminescence, absorbance, MS). Run interference controls by measuring readout with compound in absence of target.
• Controls: Include vehicle control, positive control (if available), and negative control; randomize well positions to mitigate edge effects.
• Data quality: Monitor Z′-factor, signal window, and intra-/inter-plate CVs. Confirm hits by independent replicate and orthogonal assay.

Analytical check:

• Identity/purity by LC–MS and HPLC prior to biological testing.
• Solution stability at working concentration/time.

Item-specific recommendations (WB, IHC, IF, FC, etc.): Not applicable to small molecules and not provided for this item.

Biological Roles

No biological target, pathway, or mechanism is provided in the Product Data for GR 103691. As such, the following notes are general guidance for small-molecule ligands used in research.

• Intended use: Research tool for in vitro and/or ex vivo experiments in discovery biology. Any putative target specificity must be verified internally or via primary literature for the exact structure and batch.
• Typical roles in research:
  • Benchmarking compound in phenotypic or target-based assays to contextualize activity of test series.
  • Aid in deciphering structure–activity relationships (SAR) by comparison of potency/selectivity trends when the target class is known to the user.
  • Analytical standard for bioanalytical method development (LC–MS/MS), stability tracking, and exposure assessment in discovery settings.
• Key experimental considerations:
  • Confirm identity and purity by LC–MS/HPLC before biological testing.
  • Assess solubility and stability under assay conditions (buffer composition, pH, protein content, temperature, light).
  • Evaluate off-target assay interferences (aggregation, redox cycling, fluorescence/absorbance overlap) using appropriate counterscreens (e.g., detergent controls, redox probes, ALARM NMR, PAINS filters as applicable).

Research use only: Not for human or veterinary use, diagnostic procedures, or clinical applications.

Buffer Applications

This product is a small-molecule research ligand and is not itself a buffering agent. Therefore, buffer formulation theory (pKa range, buffer capacity) does not apply directly.

Practical notes for using the compound in buffered assays:

• Prepare concentrated stocks in DMSO or another miscible solvent, then dilute into the desired assay buffer (e.g., PBS, HEPES, Tris) keeping final organic solvent at ≤0.1–0.5% v/v when possible.
• Verify compound stability in the exact buffer (pH, ionic strength, salts, cofactors, and protein content such as BSA) by LC–MS over the anticipated assay time.
• To mitigate adsorption losses in low-µM to nM assays, include 0.01–0.1% nonionic surfactant (e.g., Tween-20 or Pluronic) if compatible, and precondition plasticware with buffer containing carrier protein when appropriate.
• Avoid high pH (>9) or strong nucleophiles unless stability has been demonstrated for this specific molecule.

Green Alternatives

For this product, which is supplied as a discovery ligand rather than a process solvent or reagent, the concept of greener alternatives focuses on solvent choices and handling practices rather than replacing the compound itself.

Greener handling strategies (general):

• Prefer water-compatible assay formats with minimal DMSO (≤0.1–0.5% v/v final) where compound solubility allows.
• Use ethanol or acetonitrile instead of DMF when feasible for sample preparation due to better toxicological profiles and easier waste handling.
• Minimize waste by preparing aliquoted, right-sized stocks to reduce discard from freeze–thaw cycles.
• Implement miniaturized assays (1536-/384-well) to reduce compound and solvent consumption.

Illustrative solvent comparison (general, not item-specific):

• DMSO: High solvating power; higher environmental persistence; minimize volumes used.
• Ethanol: Renewable routes available; good for moderately soluble compounds.
• Acetonitrile: Widely recycled in analytics; acceptable for LC–MS; handle with standard precautions.

Where the compound itself must be used (e.g., as a specific tool/ligand), alternatives are typically not applicable unless you have identified a different, validated reference with comparable target engagement and a better EHS profile. Always validate equivalence prior to substitution.

Pharmaceutical Uses

No pharmacopeial listing, excipient role, or formulation specification is provided for GR 103691 in the Product Data. As supplied, it is intended strictly for laboratory research use.

Relevant context for discovery and preformulation (general):

• Role: Tool or reference compound for discovery-stage experiments, not a GMP-grade active or excipient.
• If used in preclinical research workflows (in vitro or ex vivo), establish a fit-for-purpose specification set: identity, purity, water content, residual solvents, and stability in intended vehicles.
• Vehicle screening for in vivo method development (if applicable within your institution’s approvals) should follow internal SOPs; common vehicles include DMSO/PEG/saline mixtures. However, such use requires comprehensive safety review and is outside the scope of this catalog listing.

Regulatory note:

• Research use only. Not intended for use in humans or for clinical diagnostics. For any GLP/GMP or IND-enabling activities, source a lot with appropriate quality documentation and traceability.

Physical Properties

Item-specific physicochemical data are not supplied in the Product Data. Do not assume values; consult the CoA/Spec Sheet and SDS for the shipped lot.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point: Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point: Not applicable for most solid small molecules; specific value 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 for solids; Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/cLogP: Not specified for this item; refer to CoA/Spec Sheet.
• pKa: Not specified for this item; refer to CoA/Spec Sheet.
• UV–vis characteristics: Not specified for this item; refer to CoA/Spec Sheet.

Practical guidance for handling unknowns (general, non-spec):

• Begin with a small-scale solubility screen (DMSO 10–50 mg/mL, MeOH/EtOH 1–10 mg/mL, PBS with 1–5% DMSO if aqueous use is required). Warm gently (≤40 °C) and vortex/sonicate. Avoid strong base/acid unless stability is confirmed.
• If crystalline, a narrow melting range on DSC typically indicates good purity; confirm by HPLC/LC–MS.
• For optical/biological assays, record the prepared stock’s exact solvent composition and concentration (spectrophotometric or gravimetric confirmation recommended).

Quality and Grades

• Grade: Moligand™ — Aladdin’s designation for small-molecule ligands suitable for screening, assay development, and reference/control use in discovery workflows. This typically prioritizes identity confirmation and assay-readiness over synthetic intermediate specifications.

What Moligand™ commonly implies (general guidance; verify lot-specific CoA):

• Identity: Confirmed by LC–MS/HRMS and/or 1H NMR.
• Purity: Optimized for biological screening; UV/HPLC purity target commonly high, but the exact specification is Not specified for this item; refer to CoA/Spec Sheet.
• Format: Often delivered as dry solid or pre-dosed plates/tubes; item-specific appearance is Not specified for this item; refer to CoA/Spec Sheet.
• Residual solvents/inorganics: Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers/antioxidants: Not specified for this item; refer to CoA/Spec Sheet.

What this means for users:

• Suitable for target engagement assays, phenotypic screens, and as a control compound when the biological target is known internally.
• For synthetic use or when developing quantitative reference methods, verify full analytical package (chromatogram, LC–MS, NMR) and any elemental analysis needed.
• If your workflow is sensitive to trace impurities (e.g., electrophysiology, fluorescence), request UV cutoff and fluorescence background data for the supplied lot.

Reaction and Applications

This product is offered as a small-molecule ligand for research screening rather than as a synthetic reagent. Consequently, it is not typically used to promote or undergo specific named synthetic reactions in user workflows.

Research applications (general for Moligand compounds):

• Positive/negative control in biochemical target engagement assays (e.g., binding, enzyme activity) when the target for GR 103691 is known within your project.
• Tool compound in phenotypic screens to generate activity benchmarks or to probe pathway dependencies.
• Analytical reference for LC–MS method development, retention time locking, and stability-indicating method validation.

Assay design considerations:

• Establish a concentration–response curve (≥10 points, 1:3 serial dilution) with consistent DMSO percentage across wells.
• Include solubility/stability pre-checks: 24–48 h autosampler stability (4–10 °C), one freeze–thaw, and adsorption to plastics (compare PP vs glass).
• If fluorescence or absorbance readouts are used, evaluate intrinsic compound interference (inner filter, quenching, autofluorescence) by measuring spectra of the stock solution at assay-relevant concentrations.

Note: No item-specific biological target or mechanism is provided in the Product Data; do not infer or advertise activity without internally verified data.

Reaction Conditions

Not applicable. This product is not supplied for use as a reagent or catalyst and no structure or reactivity profile is provided.

General experimental conditions for preparing assay stocks (non-reaction, practical handling):

• Stock preparation: Dissolve in anhydrous DMSO to a convenient concentration (e.g., 10–50 mM), vortex and, if needed, sonicate briefly. Record exact concentration by weight-in-volume or spectroscopic means if an extinction coefficient is known (not provided here).
• Dilution: Add stock to assay buffer with thorough mixing to avoid local supersaturation. Maintain constant final DMSO across test and control wells.
• Stability checks: Evaluate 24 h bench-top and autosampler stability, one freeze–thaw, and light sensitivity. Use amber vials if photolability is suspected.

For any genuine chemical transformations involving this molecule, obtain the full structure and consult primary literature for conditions specific to the scaffold.

Safety and Handling

Safety information in the Product Data is incomplete; treat GR 103691 as a laboratory research chemical of unknown hazard profile.

• GHS classification, signal word, pictograms, H-statements: Not specified for this item; refer to SDS.
• General precautionary measures:
  • Use in a fume hood; avoid inhalation, ingestion, and skin/eye contact.
  • Wear appropriate PPE: lab coat, safety glasses, and nitrile gloves; consider double-gloving for DMSO solutions.
  • Prevent aerosolization when weighing powders; use antistatic measures.
• Storage incompatibilities: Until specific data are available, segregate from strong oxidizers, strong acids/bases, and reducing agents. Protect from moisture and light as a precaution.
• First aid (overview; defer to SDS):
  • Skin/eye contact: Rinse with water for ≥15 min; remove contaminated clothing; seek medical advice.
  • Inhalation: Move to fresh air; monitor respiration; seek medical attention if symptoms occur.
  • Ingestion: Rinse mouth; do not induce vomiting; seek immediate medical attention.
• Spill and disposal:
  • Small spills: Absorb with inert material, collect in sealable container for hazardous waste disposal.
  • Dispose of all waste via licensed chemical waste streams; do not discharge to drains.
• Additional notes:
  • Many discovery ligands have limited toxicological data; apply the precautionary principle and consult the SDS prior to use.
  • For solutions in DMSO, remember DMSO can enhance dermal absorption of solutes.

Solvent Selection

Item-specific solubility is not provided. The following selection strategy is recommended for small-molecule ligands with unknown solvation behavior:

• Primary stock solvent: DMSO is typically first choice for screening stocks (e.g., 10–50 mM), owing to broad solubilizing capacity and compatibility with HTS and cellular assays at ≤0.1–0.5% v/v final.
• Secondary options: DMF, methanol, ethanol, and acetonitrile for analytical/sample prep; PEG400 or aqueous buffers with co-solvent (1–10% DMSO or ethanol) for in vitro biology when solubility allows.
• Aqueous use: If aqueous delivery is required, consider pH adjustment only after confirming compound stability. Avoid strong base/acid unless verified by LC–MS stability testing.

Quick comparison (general):

• DMSO: Highest solvating power; may affect cells above 0.5–1%.
• EtOH/MeOH: Volatile; easier removal; lower solubility for hydrophobics.
• ACN: MS-friendly; limited for very lipophilic compounds.
• DMF: Good solvent; hygroscopic; higher toxicity profile.

Practical tips:

• Start with 10 mM DMSO stock. If insoluble, warm to 40 °C and sonicate briefly; avoid prolonged heating.
• Record exact solvent composition used in biological assays to ensure reproducibility.
• Filter through 0.22 µm PTFE if particulate persists and the compound is not adsorptive.

Storage and Reconstitution

• Storage conditions (as provided): Store at −80 °C.
• Shipping: Dry ice packs + Cold packs (as provided). Inspect upon receipt; keep frozen to maintain integrity.

Reconstitution (general recommendations for small-molecule ligands; verify compatibility experimentally):

• Solvent: Typically reconstitute in anhydrous DMSO to prepare concentrated stocks (e.g., 10–50 mM). If DMSO is unsuitable, consider DMF, ethanol, or acetonitrile based on solubility tests.
• Technique: Allow vial to equilibrate to room temperature in a desiccated environment before opening to prevent moisture condensation. Weigh quickly; cap promptly.
• Aliquoting: Prepare single-use aliquots in amber, low-bind tubes to avoid repeated freeze–thaw cycles.
• Storage of solutions: Store aliquots at −80 °C. Avoid exposure to light and moisture. Record preparation date and concentration.
• Freeze–thaw guidance: Minimize cycles; thaw on ice or at room temperature, mix gently, and use immediately. Discard remaining thawed aliquot unless stability has been demonstrated.

Stability/Shelf life: Not specified for this item; refer to CoA/Spec Sheet.

Research use note: For research use only. Not for human or veterinary use.

Structure and Identity

Brief description: GR 103691 is a catalogued small-molecule screening ligand (Moligand grade). Structural identifiers for this specific listing are not provided in the Product Data and should be verified from the CoA/Spec Sheet.

• Product name/code: GR 103691 (vendor code name)
• CAS: 162408-66-4
• PubChem CID: 4302960 (literature identifier; verify against CoA)
• 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.
• Synonyms: Not specified for this item; refer to CoA/Spec Sheet.

Structural features (general guidance):

• Item-specific functional groups, ring systems, and stereochemistry are not provided in this listing. If structural details are required for assay design (e.g., docking, SAR benchmarking), request the structure file (SDF/Mol) and CoA.
• As a small-molecule ligand, anticipate standard organic functionality; however, do not assume ionization state, H-bond donor/acceptor count, or aromatic content without the verified structure.

2D/3D description (general note):

• Without an authoritative structure, do not derive physicochemical or ADME properties computationally. Where needed for screening logistics (solubility, pKa, cLogP), run in-house determinations on the exact batch supplied.

Synthetic Utility

GR 103691 is provided as a finished small-molecule ligand for screening and is not positioned as a synthetic building block. Without a disclosed structure, it is not appropriate to propose transformations or named-reaction participation for this item.

General notes (when users repurpose screening compounds synthetically):

• Do not assume functional groups or reactivity without a verified structure and spectral data.
• If derivatization is contemplated (e.g., biotinylation, fluorophore tagging, photoaffinity probe synthesis), request the structure and ensure compatibility of proposed chemistry with the molecule’s core scaffold and stability profile.
• Prior to any synthetic manipulation, confirm availability of IP rights and ensure that use aligns with licensing and institutional policies.

Target Specificity

Target, selectivity profile, and mechanism of action are not provided in the Product Data for GR 103691.

• Known antigen/epitope/clone/isotype concepts are not applicable to small molecules.
• If your program recognizes GR 103691 as a tool for a particular molecular target, document and validate:
  • Primary target ID and assay format (biochemical vs cell-based).
  • Potency metrics (e.g., IC50/Ki/EC50) with assay conditions and reference standards.
  • Counter-screen panel to establish selectivity and off-target liabilities.

Item-specific target data: Not specified for this item; refer to CoA/Spec Sheet and internal/primary literature sources.