WM382 - Moligand™ , CAS No.W614851

CAS: W614851 Cat. No.: W614851 PubChem CID: 154699453

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Noms et identifiants

Sourires canoniques

CCC1(CC)NC(=N)N(C(=O)C1)[C@@H]1CCOc2c1cc(cc2)C(=O)N[C@H]1CC(C)(C)Oc2c1cccc2

IUPAC Name

(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide

InChIKey

ZSZSSSHEMYULPX-FCHUYYIVSA-N

INCHI

1S/C29H36N4O4/c1-5-29(6-2)17-25(34)33(27(30)32-29)22-13-14-36-23-12-11-18(15-20(22)23)26(35)31-21-16-28(3,4)37-24-10-8-7-9-19(21)24/h7-12,15,21-22H,5-6,13-14,16-17H2,1-4H3,(H2,30,32)(H,31,35)/t21-,22+/m0/s1

Isomères SMILES

CCC1(CC(=O)N(C(=N1)N)[C@@H]2CCOC3=C2C=C(C=C3)C(=O)N[C@H]4CC(OC5=CC=CC=C45)(C)C)CC

PubChem CID

154699453

Cibles associées (non humaines)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PMX Plasmepsin X (23 Activities)

Discover Target: PMX

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Application Protocols

Item-specific facts (from Product Data)

• No validated applications, assay types, or recommended dilutions are provided for WM382.

General protocols for screening compounds (not item-specific; adapt to your system)

• DMSO stock preparation:
  • Weigh compound quickly to limit moisture exposure.
  • Dissolve to 10–50 mM in anhydrous DMSO; vortex and sonicate if necessary.
  • Aliquot into low-bind tubes; store desiccated and protected from light.
• Plate-based dispensing:
  • Equilibrate stocks to room temperature; centrifuge briefly to collect condensate.
  • Use acoustic or pin-tool transfer to achieve low final DMSO (≤0.5–1% v/v).
• Control selection:
  • Include vehicle controls matching the highest DMSO %.
  • Add positive and negative controls relevant to the assay biology.
• Data quality:
  • Assess Z′ factor, signal window, and edge effects; include inter-plate calibrators.

Note

• For any item-specific application instructions, consult the CoA/Spec Sheet.

Biological Roles

Item-specific facts (from Product Data)

• No biological function, target, or pathway information is provided for WM382.

General context for small-molecule ligands (not item-specific claims)

• Small molecules in screening libraries may act as enzyme inhibitors/activators, receptor ligands, or modulators of protein–protein interactions depending on structure and context.
• Until a validated target is disclosed, the compound should be treated as a research tool with unknown mechanism.

Best practices

• If exploring biological roles, use unbiased profiling (e.g., broad kinase panels, CETSA/TPP, chemoproteomics) to map potential targets and off-targets.
• Confirm activity across orthogonal assays and concentrations to rule out aggregation artifacts or redox cycling.
• Assess ADME-relevant properties in vitro (solubility, permeability, stability in microsomes/S9, plasma protein binding) only after structure and purity are confirmed.

Compliance note

• For research use only. Not for human or veterinary use. Avoid any clinical or diagnostic interpretation without comprehensive characterization and validation.

Buffer Applications

Applicability

• WM382 is a small-molecule screening ligand; it is not a buffering agent. No buffering capacity, pKa, or recommended buffer systems are provided.

General guidance (when formulating assay solutions)

• Prepare concentrated DMSO stocks and dilute into assay buffers such as PBS, HEPES, or Tris, keeping final DMSO ≤0.5–1% v/v to minimize matrix effects.
• If precipitation occurs, incorporate co-solvent (e.g., 5–20% ACN or 1–5% EtOH) provided the biological system tolerates it.
• Filter sterilize (0.22 µm PES/PTFE) for cell-based assays if sterile solutions are required.

Note

• Any pKa or buffer-specific parameters not listed here are: Not specified for this item; refer to CoA/Spec Sheet.

Green Alternatives

Context

• For screening compounds, the primary environmental impact often arises from solvent use rather than the compound itself. No item-specific solvent/stability data are provided.

Greener solvent strategies (general)

• Prefer DMSO stocks diluted into buffered saline over chlorinated solvents when feasible.
• For preparative handling/cleanup, consider ethyl acetate or methyl tert-butyl ether (MTBE) instead of dichloromethane where compatible.
• For analytics, aqueous ACN or MeOH gradients are standard; reduce ACN consumption with shorter columns, smaller particle sizes, or UHPLC.

Small comparison (general)

• DMSO vs DMF: DMSO has a more favorable EHS profile and similar solvency for many organics; choose DMSO when assay-compatible.
• EtOAc vs DCM: EtOAc is less hazardous and has lower persistence; adopt when extraction efficiency is acceptable.
• 2-MeTHF/CPME vs THF: Greener ethers with lower peroxide formation rates; use for workups if an ether is required.

Operational tips

• Right-size reaction/assay volumes and implement plate-based miniaturization to reduce solvent footprint.
• Reuse compatible mobile phases via solvent recycling units where allowed by method validation.

Note

• These are generalized recommendations; confirm compound solubility and stability before adopting an alternative solvent system.

Pharmaceutical Uses

Applicability

• No pharmacopeial status, excipient role, or formulation guidance is provided for WM382. This product is offered for research use only and is not intended for clinical or diagnostic applications.

General considerations (not item-specific claims)

• If used in pre-formulation research, establish solid-state form (free base/acid vs. salt, polymorph), hygroscopicity, and stability to light/oxidation.
• Conduct solubility screening across biorelevant media (FaSSIF/FeSSIF, pH 1–7.4) only for non-clinical exploratory work, observing institutional policies for non-GMP materials.

Compliance

• For research use only. Not for human or veterinary administration. No clinical claims are made or implied.

Physical Properties

Item-specific facts (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.

Typical/literature guidance for small-molecule screening compounds (not item-specific)

• Melting/boiling points, density, refractive index, logP/logD, pKa, and solubility are structure-dependent and are not available here. Consult the CoA/Spec Sheet or PubChem CID 154699453 for literature values, where available.
• Practical solubility approach (general):
  • Start with DMSO to prepare a 10–50 mM stock; if insoluble, apply gentle warming (<40 °C) and sonication.
  • For assay working solutions, dilute DMSO stocks into aqueous buffer maintaining final DMSO ≤0.5–1% v/v to limit biological artifacts.
  • If precipitation occurs upon dilution, introduce co-solvents (e.g., 10–30% v/v acetonitrile, ethanol) or use surfactants (0.01–0.05% Tween-20) where assay-compatible.

Notes

• Any values not explicitly provided above are: Not specified for this item; refer to CoA/Spec Sheet.
• Always verify lot-specific purity and water content if your application is sensitive to hydration state or polymorphism (general).

Quality and Grades

Item-specific facts (from Product Data)

• Grade/Purity: Moligand™

Interpretation and implications (general; not item-specific specs)

• Moligand™ grade is intended for small-molecule discovery workflows, emphasizing suitability for screening and mechanistic studies rather than for GMP manufacturing. Typical expectations include:
  • High chemical purity suitable for biochemical/cellular assays (e.g., commonly ≥95% by HPLC; exact value Not specified for this item; refer to CoA/Spec Sheet.).
  • Identity confirmation by MS and NMR (lot-specific documentation typically provided in CoA; verify).
  • Trace stabilizers, salt form, or residual solvents: Not specified for this item; refer to CoA/Spec Sheet.
• UV/fluorescence background: For optical assays, confirm UV cutoffs or intrinsic fluorescence using your assay buffer; values Not specified for this item; refer to CoA/Spec Sheet.

Best practices

• Record the lot number in all experiments.
• Upon receipt, verify purity by HPLC/UPLC in your laboratory if results are assay-critical.
• If multiple lots are needed, qualify interchangeability with a bridging study to ensure consistent activity/readouts.

Reaction and Applications

Item-specific facts (from Product Data)

• Manufacturer Applications: Not specified.

Relevance to this compound type

• WM382 is offered under a Moligand™ screening/compound library category. Such materials are generally used as reference ligands, tool compounds, or screening hits/controls in biochemical, biophysical, or cell-based assays.

Typical research applications (general; not item-specific claims)

• Assay development: evaluation of ligand-binding in enzymatic, receptor, or protein–protein interaction assays (e.g., fluorescence polarization, SPR, MST, DSF).
• Cell-based phenotypic screens: profiling effects on pathways of interest, viability, reporter readouts, or imaging-based phenotypes.
• Analytical reference: establishing LC–MS retention and fragmentation patterns; spiking studies for recovery and stability.
• Mechanistic biochemistry: thermodynamic/kinetic binding analyses (Kd, kon/koff) where structure and target are known (consult literature/CoA).

Practical tips

• Prepare aliquoted DMSO stocks to minimize freeze–thaw and moisture uptake.
• Verify chemical stability under assay conditions (pH, light, oxidative environment). Conduct a 24–48 h bench stability study in intended media.
• Where targets are hypothesized, use orthogonal assays (biochemical vs. cellular) to deconvolute on-target from off-target effects.

Note

• Without confirmed structural/target data for WM382, avoid over-interpretation; use appropriate counterscreens and controls.

Reaction Conditions

Applicability

• Specific synthetic reaction conditions for WM382 are not provided and cannot be recommended without structure. This section is generally not applicable to a library screening compound supplied for biological/analytical assays.

General laboratory handling (use-phase conditions; not synthesis)

• Stock preparation: dissolve in DMSO to 10–50 mM at room temperature; sonicate or gently warm (<40 °C) if needed.
• Assay incubation: typical small-molecule assays employ 0.1–10 µM final concentrations; optimize per target and assay format (general guidance, not item-specific).
• Stability checks: incubate at assay temperature (e.g., 25–37 °C) and monitor by LC–MS over intended assay duration to rule out degradation.

Note

• For any actual chemical transformations involving WM382, consult structural data and develop conditions accordingly; none are specified for this item.

Safety and Handling

Item-specific facts (from Product Data)

• GHS Classification: Not specified for this item; refer to SDS.
• Signal Word: Not specified for this item; refer to SDS.
• H-Statements: Not specified for this item; refer to SDS.
• Pictograms: Not specified for this item; refer to SDS.
• Storage Conditions: Room temperature (as provided).
• Shipped In: Not specified for this item; refer to CoA/Spec Sheet.

General safety guidance (not item-specific; defer to SDS for authoritative data)

• Handle in a chemical fume hood. Avoid inhalation of dust/aerosols and contact with skin/eyes. Use standard PPE: lab coat, nitrile gloves, splash goggles.
• Unknown hazard profile: treat as harmful if swallowed, inhaled, or in contact with skin. Avoid environmental release.
• First aid (general):
  • Skin/eye contact: Rinse with water for ≥15 minutes; remove contaminated clothing; seek medical attention if irritation persists.
  • Inhalation: Move to fresh air; monitor breathing; seek medical attention if symptoms develop.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
• Incompatibilities (general): strong oxidizers and strong acids/bases until specific compatibility is known.
• Fire safety: For organic solids/liquids, use CO2, dry chemical, or foam. Combustion may generate CO/CO2 and irritant fumes.
• Waste: Collect in halogenated or non-halogenated organic waste according to composition; dispose per institutional and local regulations.
• Always consult the product-specific SDS for definitive hazard and handling information.

Solvent Selection

Item-specific facts (from Product Data)

• No solvent recommendations are specified for this item; refer to CoA/Spec Sheet.

General guidance for small-molecule library compounds (not item-specific)

• Primary solvent for stocks: DMSO is the most common for preparing 10–50 mM solutions owing to broad solvency and assay compatibility.
• Alternative solvents: DMF, ethanol, methanol, or acetonitrile if DMSO is unsuitable; ensure assay/system compatibility.
• Aqueous work: Many hydrophobic ligands have poor direct water solubility; prepare DMSO stocks and dilute into buffered aqueous media while maintaining final DMSO ≤0.5–1% v/v.
• Polarity considerations: Without structural data, assume the need to screen solvent polarity—test a mini-panel (DMSO, MeOH, ACN, EtOH, DMF) and document solubility limits at room temperature and 37 °C.

Quick comparison (general)

• DMSO: maximal solubility, low volatility; potential assay interference at >1%.
• Ethanol/MeOH: good miscibility with water; higher volatility; may impact cells above 0.5–1%.
• ACN: strong solvent for analytical prep; limited biocompatibility.
• DMF: strong solvency; handle with care due to toxicity; limit final assay %.

Tip

• Filter (0.22 µm PTFE) or centrifuge stocks to remove particulates before microplate dispensing where precipitation risk exists.

Storage and Reconstitution

Item-specific facts (from Product Data)

• Storage Conditions: 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 guidance (not item-specific)

• Protect from moisture and light. Store in a tightly closed container with desiccant. For long-term stability, many users store screening compounds at 2–8 °C or −20 °C in dry conditions; however, only room-temperature storage is specified for this item—verify by CoA/SDS before deviating.
• Reconstitution for assays:
  • Solvent: Anhydrous DMSO is typically preferred. If insoluble, consider DMF or ethanol.
  • Concentration: 10–50 mM stock solutions are common starting points. Filter through 0.22 µm PTFE if particulates persist.
  • Aliquoting: Prepare single-use aliquots to avoid repeated freeze–thaw and moisture ingress.
• Stability checks: After reconstitution, assess stability by LC–MS or HPLC over intended storage (e.g., 1–4 weeks at −20 °C) and use windows.

Notes

• Any parameter not explicitly stated above is: Not specified for this item; refer to CoA/Spec Sheet.
• Research use only, as indicated by the product data.

Structure and Identity

Item-specific facts (from Product Data)

• Product Name: WM382 (SKU: W614851)
• CAS: W614851 (not a standard CAS RN; appears to be internal/placeholder)
• CID: 154699453 (PubChem)
• InChIKey: 465725 (provided; appears truncated/non-standard length)
• 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.
• Grade/Purity: Moligand™

Computed/literature context (general)

• Without a verified structure (SMILES/InChIKey) and formula, definitive structural descriptors cannot be provided. If the PubChem CID corresponds to a well-defined structure, consult PubChem or the product CoA for the authoritative 2D/3D structure and stereochemistry (literature).

General notes for identity confirmation

• Recommended orthogonal checks: HRMS (exact mass), 1H/13C NMR, HPLC/UPLC purity, and, if chiral, chiral HPLC or optical rotation (general guidance).
• If the compound is intended for screening, maintain a stable reference by recording lot-specific identifiers and retaining a reference spectrum set (NMR, MS) for each lot (general practice).

Synthetic Utility

Applicability

• WM382 is supplied as a Moligand™ screening compound. Without structural information, it is not positioned here as a general synthetic reagent or building block.

General notes (not item-specific)

• If the structure is available and contains functional handles, derivatization for SAR (e.g., amide coupling, heteroaryl cross-coupling, late-stage diversification) may be explored; however, this requires verified structure and permissions for modification.
• For analytical method development, the compound may serve as a reference standard to validate LC–MS methods (retention time, MRM transitions) once its exact mass and fragmentation are known.

Conclusion

• In absence of confirmed structure, treat this item primarily as a screening/assay ligand rather than a synthetic intermediate.

Target Specificity

Item-specific facts (from Product Data)

• No validated biological target(s), enzyme/receptor class, or selectivity profile are provided for WM382.

Guidance (general; not item-specific claims)

• If a putative target is hypothesized, determine potency and selectivity using a tiered panel of primary assays and orthogonal confirmation. Employ counter-screens to identify frequent hitters (e.g., aggregators, redox cyclers, PAINS motifs) once the structure is confirmed.

Status

• Target specificity: Not specified for this item; refer to literature/CoA if available.