Antimalarial agent 1 - Moligand™, 10 mM in DMSO , CAS No.84176-65-8

CAS: 84176-65-8 Cat. No.: A1500295 Formule: C₁₂H₂₁N₆O₄P Poids moléculaire: 344.31 Numéro CE: 282-331-2

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Desiccated,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

Antimalarial agent 1 is a potent antimalarial agent.

Specifications

Spécifications et pureté

Moligand™, 10 mM in DMSO

Conditions de stockage de stockage

Desiccated,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™

Type d'action

INHIBITOR

Noms et identifiants

Isomères SMILES

CC(C)C1=NC2=C(N=C(N=C2N=C1C(C)C)N)N.OP(=O)(O)O

WGK Allemagne

3

Poids moléculaire

344.31

Reaxy-Rn

8174636

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8174636&ln=

Application Protocols

No vendor-tested biological application protocols (WB, IHC, IF, FC, etc.) are provided for this small molecule. The following is general literature guidance for antimalarial compound evaluation; adapt to your laboratory SOPs.

Example: P. falciparum SYBR Green I growth inhibition assay (general)

• Prepare a sterile 10 mM DMSO stock; make serial dilutions in assay medium to achieve final DMSO ≤0.5–1%.
• Seed synchronized parasite cultures at defined parasitemia/hematocrit (e.g., 1%/2%) in 96- or 384-well plates.
• Add compound dilutions to obtain a 10–12-point concentration–response curve.
• Incubate 48–72 h at 37°C in appropriate gas mix (commonly 5% CO2, 5% O2, 90% N2; verify locally).
• Lyse and stain with SYBR Green I; read fluorescence; normalize to solvent control; fit 4-parameter curves to obtain EC50.

Alternative readouts: parasite LDH activity, flow cytometry with DNA dyes, or [3H]-hypoxanthine incorporation (where permitted).

Note: These are general, literature-type steps and not item-specific, validated protocols.

Biological Roles

Context (general literature; not item-specific): Antimalarial small molecules act on diverse parasite pathways, including heme detoxification (e.g., quinoline class), folate metabolism (e.g., dihydrofolate reductase inhibitors), mitochondrial electron transport (bc1 complex inhibitors), PfATP4-mediated Na+ homeostasis disruptors, and protein synthesis or proteasome functions. Effects vary by life stage (hepatic, blood-stage, or gametocyte forms).

For this product:

• Declared role: Antimalarial screening agent for research use only.
• Specific molecular target, pathway, and potency: Not specified for this item; refer to CoA/Spec Sheet or primary literature if the CAS/CID is annotated.

Best practices in biological evaluation:

• Determine IC50/EC50 values across parasite strains (including resistant lines) to profile cross-resistance risks.
• Assess cytotoxicity in human cell lines (e.g., HepG2) to estimate selectivity indices (SI = CC50/EC50), recognizing that this is for research characterization only.
• Time-of-addition and washout studies can help infer stage-specific activity and reversibility.
• Evaluate metabolic stability (microsomes/S9), permeability (PAMPA/MDCK), and protein binding to contextualize in vitro potency.

Important: No medical or clinical claims are made. This product is intended solely for laboratory research.

Buffer Applications

This item is a small-molecule screening compound and is not a buffering reagent.

Practical notes for assay buffers (general):

• Typical parasite growth or enzyme assay buffers include HEPES- or Tris-based systems at pH 7.2–7.6 (literature), supplemented as required (e.g., salts, glucose, serum). Optimize per your assay protocol.
• Maintain consistent solvent content (e.g., DMSO) across all wells to avoid pH or osmolality artifacts.

Item-specific buffer capacity, pKa, or pH range: Not applicable/not specified for this item.

Green Alternatives

As a screening compound, the primary environmental impact arises from solvent choice and assay format rather than from the compound itself.

Greener practices (general):

• Prefer aqueous buffers with minimal DMSO (≤0.5–1% v/v; literature) for dilutions; validate solubility to avoid aggregates.
• Use microplate miniaturization (e.g., 384–1536-well formats) to cut solvent consumption and waste.
• Replace high-toxicity cosolvents (DMF/NMP) with water-miscible alternatives (ethanol, PEG-400) where assay-compatible.
• Implement sealed plates to limit VOC emissions and evaporation.

Comparison of solvent choices (general):

• DMSO: Excellent solvency; moderate environmental/health impact; keep volumes minimal.
• Ethanol/IPA: Lower toxicity and easier waste handling; limited solvency for very lipophilic molecules.
• PEG-400: Nonvolatile and greener profile; can raise viscosity and interfere with some readouts at higher %.

Operational green tips:

• Standardize low-volume dispensing (acoustic or positive displacement) to reduce overuse of DMSO.
• Consolidate and segregate waste streams (aqueous vs organic) to facilitate compliant disposal.

Note: No item-specific green certifications or solvent restrictions are provided for this product.

Pharmaceutical Uses

Formulation/processing context (non-clinical, research only):

• This compound may serve as a reference or tool molecule in early discovery workflows, including hit validation and pre-formulation screening for solubility, stability, and permeability.
• Excipient status or pharmacopeial monographs: None specified for this item.

Notably:

• No claims of therapeutic use, safety, or efficacy are made. This product is not a drug, API, or excipient for human or veterinary administration.

Developmental considerations (general, literature-based):

• Solubility enhancement strategies for discovery-stage compounds may include salt screening (if ionizable), co-solvents, cyclodextrin complexes, or amorphous dispersions for in vivo research models. Such activities are outside the scope of this listing and must comply with institutional oversight.

Item-specific regulatory designations (USP/EP/JP): Not specified for this item; refer to CoA/Spec Sheet if applicable.

Physical Properties

Item-specific physicochemical specifications are not listed on this page. Where applicable, consult the lot CoA/Specification Sheet.

• 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 specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet. (General: many screening compounds are soluble in anhydrous DMSO; aqueous solubility varies and should be empirically determined.)
• LogP, pKa, refractive index: Not specified for this item; refer to CoA/Spec Sheet.

General literature guidance (non-item-specific):

• Stock preparation for small-molecule screening often uses DMSO (e.g., 10–50 mM stocks) due to broad solubilizing power; final assay DMSO is commonly kept ≤0.5–1% v/v to minimize biological artifacts.
• Solubility/aggregation checks via nephelometry, dynamic light scattering, or visual inspection at working concentrations are recommended before biochemical or cell-based assays.

Quality and Grades

• Grade: Moligand™ (Aladdin Scientific)

What Moligand™ implies (general description):

• Intended for small-molecule screening, target validation, and medicinal chemistry exploration.
• Typically supplied with analytical identity confirmation (e.g., LC–MS, and/or NMR) and high chemical purity suited for biochemical and cell-based assays.
• Low moisture content and trace impurity control are usually emphasized to ensure reproducible assay outcomes.

Item-specific details:

• Exact purity percentage, residual solvent limits, water content, metal limits, and UV cutoffs: Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers/inhibitors: Not specified for this item; refer to CoA/Spec Sheet.

Practical guidance:

• For SAR or assay comparability across campaigns, use the same lot when possible and record stock concentration by weight-in and, if needed, by quantitative NMR.
• For LC-based analytics, establish a retention time and purity method with orthogonal detection (UV and MS) to confirm integrity before critical screens.
• If light/oxygen sensitivity is suspected, prepare single-use aliquots under inert atmosphere and protect from light.

Reaction and Applications

This product is supplied as a bioactive small molecule for discovery research rather than as a synthetic reagent.

Research applications (general, literature-based):

• In vitro antimalarial screening against Plasmodium spp. (e.g., P. falciparum blood-stage assays using SYBR Green I fluorescence, pLDH activity, or [3H]-hypoxanthine incorporation).
• Mechanism-of-action investigations (target engagement, resistance mapping, chemoproteomics) when the structure and target annotations are available.
• Phenotypic screening in parasite culture, followed by hit confirmation and IC50/EC50 determination.

Not typically applicable:

• It is not primarily intended for use in named organic reactions or as a building block.

Practical assay tips:

• Prepare fresh DMSO stock solutions and verify absence of precipitation upon dilution into culture medium.
• Maintain consistent DMSO across wells/controls; include solvent-only controls.
• Include known antimalarial reference controls (e.g., chloroquine, pyrimethamine) for benchmark comparison; adjust based on the assay format.

Note: Item-specific target, pathway, and potency data are not provided here; consult literature or CoA if available.

Reaction Conditions

Not applicable: This item is not offered as a reagent for performing organic reactions.

General guidance for laboratory use (bioassays; literature-based):

• Stock solutions: Prepare in anhydrous DMSO (e.g., 10–50 mM), vortex and sonicate if needed; verify clarity before dilution.
• Working concentrations: Determine empirically; antimalarial assays often explore 0.1 nM–50 µM ranges to generate full concentration–response curves.
• Incubation times: Blood-stage P. falciparum assays typically run for 48–72 h to span an intraerythrocytic cycle.
• Controls: Include solvent controls and positive controls (class standards) for quality control metrics (e.g., Z′-factor ≥0.5 indicates robust assay performance; literature guidance).

These conditions are general literature recommendations and are not item-specific specifications.

Safety and Handling

Hazard classification and statements are not provided here; always consult the SDS for authoritative guidance.

• GHS classification, signal word, pictograms, and H-statements: Not specified for this item; refer to SDS.
• General precautions (good laboratory practice):
  • Handle in a chemical fume hood; avoid inhalation of dust/aerosols.
  • Use appropriate PPE: lab coat, safety glasses, and chemical-resistant gloves (e.g., nitrile).
  • Avoid skin/eye contact and ingestion. Wash hands thoroughly after handling.
• Storage incompatibilities: As a dry, desiccated solid stored at ultra-low temperature, keep away from moisture, acids/bases, strong oxidizers/reductants until compatibility is known. Do not store solutions in reactive plastics.
• Peroxide formation: Not typically relevant unless the solvent is ether-forming; manage solvent hazards per their SDS.
• First-aid overview (general):
  • Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; seek medical attention if irritation persists.
  • Inhalation: Move to fresh air; seek medical advice if symptoms occur.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
• Spill response: Avoid dust generation; collect with inert absorbent for disposal in accordance with local regulations.
• Waste: Dispose as organic chemical waste per institutional and regulatory requirements.

Note: For bioassay use, also review biosafety policies relevant to malaria parasite or enzyme assays if used with biological materials.

Solvent Selection

Because structure-specific solubility parameters are not disclosed here, select solvents empirically with attention to assay compatibility.

• Polarity/miscibility (general): DMSO is the primary stock solvent for diverse screening compounds. It is fully miscible with water, enabling serial dilutions into aqueous assay buffers.
• Recommended primary solvent: Anhydrous DMSO for preparing concentrated stocks (e.g., 10–50 mM; literature guidance). Filter if needed through 0.22 µm PTFE.
• Aqueous dilution: Add DMSO stocks into buffer with vigorous mixing to minimize local supersaturation; maintain final DMSO typically ≤0.5–1% v/v (literature) in biological assays.
• Alternative cosolvent systems (if precipitation occurs):
  • Water with 1–5% DMSO and 0.01–0.05% non-ionic surfactant (e.g., Tween-80 or Pluronic F-68) — literature approach for hydrophobic compounds.
  • Aqueous buffers with 10–20% PEG-400 or 5–20% ethanol for in vitro enzyme assays (verify compatibility).
• Avoid: Strong acids/bases or nucleophiles until compatibility/reactivity is known; reactive solvents (e.g., neat methoxide solutions) may degrade sensitive functionalities.

Quick comparison (general):

• DMSO: Highest solvency; most common for screening; may affect some assays at >1%.
• DMF/NMP: Strong solvency but higher toxicity; limited use in live-cell systems.
• Ethanol: Biocompatible at low %; limited solvency for very lipophilic chemotypes.

Note: Confirm solubility by visual inspection or nephelometry at working concentrations.

Storage and Reconstitution

• Storage conditions (item-specific): Desiccated, Store at -80°C.
• Shipping (item-specific): Shipped on dry ice packs + cold packs.

Reconstitution and handling (general guidance; not item-specific specifications):

• Allow the container to equilibrate to room temperature in a desiccator before opening to avoid moisture condensation.
• Dissolve the material in anhydrous DMSO to prepare a concentrated stock (e.g., 10–50 mM). If sterility is required, pass through a 0.22 µm PTFE filter into sterile vials.
• Aliquot into single-use portions to minimize freeze–thaw cycles; inert gas backfill can be used if oxygen sensitivity is suspected.
• Store aliquots at -80°C in tightly sealed, chemically compatible vials. Avoid repeated warming; thaw quickly at room temperature, use immediately, and refreeze unused portions only once if necessary.
• Protect from moisture and light as a precaution unless otherwise documented.

Stability notes:

• Formal shelf-life and solution stability: Not specified for this item; refer to CoA/Spec Sheet and perform in-house stability checks (e.g., LC–MS purity after storage).

Research Use Only: This product is for laboratory research use only.

Structure and Identity

Brief overview: This product is a small-molecule antimalarial screening compound provided in Moligand™ grade for research use.

• Product name (catalog): Antimalarial agent 1 (SKU: A1500295)
• CAS: 84176-65-8
• PubChem CID: 264001
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• 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 features (general): Small-molecule antimalarial chemotype. Specific ring systems, heteroatoms, and stereochemistry are not disclosed in this listing; consult the CoA/SDS or primary literature for detailed structure if required.
• 2D structural description (general): As an antimalarial small molecule, structures in this class often comprise heteroaromatic cores and H-bonding functionalities tuned for enzyme or transporter targets; the exact connectivity for this item is not provided here.

Notes:

• Identity and purity confirmation details (e.g., NMR, LC–MS) are typically documented on the CoA for Moligand™ items; obtain the lot-specific documents for definitive identifiers.

Synthetic Utility

This product is positioned as a finished small-molecule screening agent rather than a synthetic intermediate or reagent.

• General note: Without disclosed functional groups, it is not appropriate to ascribe reactivity patterns, protecting-group strategies, or named-reaction applicability.
• If analog synthesis or SAR expansion is planned, obtain the structure (via CoA/literature) and design derivatives accordingly, observing standard medicinal/synthetic chemistry practices (e.g., heteroaryl coupling, amide formation, C–H activation), but these are not specific to this item.

Conclusion: Synthetic utility content is not typically applicable for this catalog entry. Focus instead on assay preparation, stock handling, and biological evaluation.

Target Specificity

Target, binding affinity, and selectivity data are not provided for this item.

• Specific molecular target(s), EC50/IC50 values, and off-target profiles: Not specified for this item; refer to CoA/Spec Sheet or primary literature for the CAS/CID if annotated.
• Scope: Supplied as an antimalarial screening compound for discovery research. No claims are made regarding mechanism of action or selectivity.