NSP-805 - Moligand™,10mM in DMSO , CAS No.125068-54-4

CAS: 125068-54-4 Cat. No.: N655338 분자식: C₁₇H₁₉N₃O₂ 분자량: 297.35 PubChem CID: 130349

GRADE & PURITY Moligand™, 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

NSP-805 is a potent and selective inhibitor of guinea pig cardiac phosphodiesterase 3 (PDE3) , and a cardiotonic agent with vasodilator properties.

In Vitro

In isolated guinea pig left atria, NSP-805 shows positive inotropic EC 50 value in order of potency of 0.18 μM. The in vitro positive inotropic effects of NSP-805 is accompanied by increases in tissue cyclic AMP and abolished by carbachol. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

In anesthetized dogs, intravenous (i.v.) injection of NSP-805 produces dose-dependent increases in left ventricular VVdp/dtmax and decreases in aortic blood pressure (ABP) with relatively small increases in heart rate (HR). The ED 50 value for LVdP/dtmax of NSP-805 is 12 μg/kg. When the drugs is administered intraduodenally to anesthetized dogs, the ED 50 value for LVdP/dtmax of NSP-805, is approximately 10 μg/kg. In the propranolol-induced heart failure model, NSP-805 completely improves the hemodynamic state of heart failure to normal levels . NSP-805(100 μg/kg) reduces systemic blood pressure significantly, but the increase of chorio-retinal blood flow is less than that at the low dose of NSP-805 (40 μg/kg) in rabbit eyes. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Specifications

사양 및 순도

Moligand™,10mM in DMSO

생화학 및 생리적 메커니즘

NSP-805 is a potent and selective inhibitor of guinea pig cardiac phosphodiesterase 3 (PDE3) , and a cardiotonic agent with vasodilator properties.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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등급

Moligand™

작업 유형

INHIBITOR

이름과 식별자

이성체 SMILES

CC1CC(=O)NN=C1C2=CC=C(C=C2)NC3=C(C(=O)CC3)C

대체 CAS

125068-54-4

PubChem CID

130349

MeSH 용어

4,5-dihydro-5-methyl-6-(4-((2-methyl-3-oxo-1-cyclopentenyl)amino)phenyl)-3-(2H)-pyridazinone;NSP 805;NSP-805

분자량

297.35

Application Protocols

No item-specific tested application protocols are provided in the Product Data. The following general workflows are commonly used for small-molecule screening ligands.

General HTS/assay workflow (guidance):

• Prepare a concentrated DMSO stock (e.g., 10–50 mM). Verify concentration by weight-to-volume calculation and, if possible, by UV or qNMR.
• Dispense into assay plates using calibrated liquid handlers or acoustic dispensing. Keep final DMSO ≤0.1–1% v/v.
• Include standard controls: vehicle, positive control (known modulator of the target), negative control, and, where appropriate, detergent to mitigate aggregation artifacts.
• Run dose–response (8–12 points, 2–3× serial dilution) to obtain EC50/IC50 estimates. Confirm in orthogonal assay formats.
• For cellular assays, confirm compound stability in media over the assay window and monitor precipitation by microscopy or plate-reader light scattering.

Documentation:

• Record lot number, preparation date, solvent composition, and storage conditions with each dataset. For any unanticipated behaviors, re-check purity by LC–MS.

For detailed, target-specific protocols, consult your assay SOPs; none are specified for this item.

Biological Roles

Target, pathway, and mode-of-action details for NSP-805 are not provided in the current listing.

General notes for screening ligands (no clinical claims):

• Such compounds are used as chemical probes in research to interrogate protein function, enzyme activity, or cellular phenotypes. Any observed biological activity should be treated as preliminary until confirmed with orthogonal assays and structure–activity relationships.
• Assess potential assay interferences (fluorescence quenching/auto-fluorescence, redox cycling, metal chelation, detergent-sensitive aggregation) prior to target attribution. Use counterscreens and biophysical confirmation (e.g., DSF, ITC, SPR, MST) to validate binding or engagement.
• If a putative target is identified, complement with genetic controls (knockdown/out or overexpression) and measure on-target cellular biomarkers where available.

Data transparency:

• Report the compound’s lot number, purity, solvent composition, and final DMSO percentage in publications to support reproducibility.
• For any biological role claimed in your research, ensure identity/purity verification (LC–MS/NMR) of the working batch and replicate with an independently sourced lot if possible.

Buffer Applications

This product is a small-molecule screening ligand rather than a buffering agent. It does not define buffer capacity or a specific pH range by itself.

Practical assay considerations (general):

• Prepare stocks in DMSO, then dilute into your assay buffer of choice (e.g., PBS, HEPES, Tris, acetate), keeping final DMSO ≤0.1–1% v/v as permitted.
• The optimal buffer system is dictated by the biological target and readout, not by this compound. For enzyme assays, select buffers that maintain enzyme stability and avoid components that could chelate metals or react with the compound (e.g., avoid primary amines in buffers when testing amine-reactive enzymes, avoid high reductant levels for redox-active scaffolds).
• Include detergent (e.g., 0.01–0.05% Tween-20) to mitigate nonspecific aggregation if aggregation is suspected.

For item-specific pKa or ionization guidance: Not specified for this item; refer to CoA/Spec Sheet and evaluate experimentally with pH–solubility profiling as needed.

Green Alternatives

This product is a discrete small-molecule screening ligand rather than a solvent or bulk reagent. “Green alternative” considerations are therefore centered on solvent choices and assay formats rather than replacement chemicals.

Greener handling strategies (general guidance):

• Prefer DMSO stocks diluted into aqueous buffers over pure organic working solutions to minimize VOC use and operator exposure.
• When feasible, use ethanol or water-miscible green co-solvents in place of chlorinated or high-toxicity solvents. Validate assay compatibility.
• Miniaturize assays (384/1536-well) to reduce per-experiment solvent and compound mass, decreasing waste.
• Implement plate-level compound management (acoustic dispensing, low-dead-volume tips) to limit over-preparation and compound loss.

Comparison (contextual):

• Chlorinated solvents (e.g., DCM, chloroform) are generally unnecessary for handling screening ligands and should be avoided unless structure-specific constraints require them.
• For purification or analytical QC, consider ethanol or ethyl acetate in place of hexanes/DMF where compatible; however, the purification of this item is completed prior to shipment, and users typically handle only small analytical quantities.

Pharmaceutical Uses

No pharmacopeial status or excipient role is provided for NSP-805. This product is supplied strictly for research use only (from Product Data) and is not intended for human or veterinary use, diagnostic procedures, or as a drug substance/excipient.

Context for research workflows (general):

• Early discovery: Use in in vitro biochemical or cell-based assays to explore target modulation and generate preliminary SAR.
• Preformulation-style assessments (if progressing a hit): Determine solubility, stability (chemical and metabolic in microsomes/S9 if applicable), and permeability in research settings. Any such data remain research-grade and are not equivalent to regulated CMC information.
• Do not use in clinical or manufacturing applications. No claims are made regarding GMP status, endotoxin control, residual solvent compliance, or pharmacopeial conformity.

If you require a grade suitable for regulated development, contact Technical Support to discuss custom synthesis, additional QC, or documentation options. Absent explicit specifications, assume: Not specified for this item; refer to CoA/Spec Sheet.

Physical Properties

Item-specific physicochemical constants have not been provided in the current listing.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular formula: 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.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/practice for screening compounds):

• Most screening ligands are supplied as solids and are routinely dissolved in anhydrous DMSO to prepare 10–50 mM stocks for biochemical or cellular assays. If aqueous use is required, dilute the DMSO stock into buffer, keeping final DMSO at ≤0.1–1% v/v as tolerated by the assay.
• If solubility in DMSO is limited, co-solvents such as DMF or ethanol (analytical grade) may be used, followed by stepwise addition of aqueous buffer with surfactants (e.g., 0.01–0.05% Tween-20) to mitigate precipitation. Verify by visual inspection and LC–MS.
• Determine exact solubility and ionization behavior experimentally (turbidity check, nephelometry) or from the CoA/structure before scaling assays.

Quality and Grades

• Grade/Purity: Moligand™ (from Product Data)

What Moligand™ denotes:

• Moligand™ is Aladdin Scientific’s designation for compounds curated for small-molecule screening and ligand-discovery workflows. Typical emphasis is on identity confirmation (e.g., LC–MS, NMR where applicable) and suitability for use in biochemical/cellular assays rather than chromatographic solvents or bulk reagents.
• UV background, residual metals, water content, and trace stabilizers are not specified here; for any parameter not explicitly listed in the Product Data, assume: Not specified for this item; refer to CoA/Spec Sheet.

Lot-level documentation:

• Each lot is supplied with a CoA summarizing the available QC data (e.g., purity by HPLC/LC–MS, identity confirmation). For sensitive assays (binding kinetics, biophysics), request additional data if required by your QC SOP (e.g., counter-ion content, salt form, or residual solvent levels).

Implications for assay use:

• For HTS and SAR workflows, prepare fresh DMSO stocks, verify concentration by UV if the chromophore is known, or by quantitative NMR where feasible.
• If the compound is hygroscopic or polymorphic (not specified), minimize ambient exposure during aliquoting to preserve assay-to-assay consistency.

Reaction and Applications

NSP-805 is cataloged as a screening ligand (Moligand™) rather than a synthetic reagent. Consequently, it is primarily intended for assay development, biochemical screening, and SAR exploration rather than preparative chemistry.

Research/application contexts (general for screening compounds):

• Primary/secondary screening in biochemical, biophysical, or cell-based assays to probe target engagement, pathway modulation, or phenotypic responses.
• Hit triaging: Compare activity across orthogonal assays (e.g., enzymatic readout vs. thermal shift) to flag PAINS-like behavior or aggregation; use detergent controls and counterscreens as appropriate.
• Mechanism-of-action studies: If structural data are available, docking or fragment-growth/SAR-by-catalog workflows may be pursued. Validate with dose–response curves, replicate batches, and purity checks.

Not typically applicable as a reagent:

• Named reactions, stoichiometric roles (e.g., base, reductant, coupling partner), or catalysis use are not generally relevant for a library ligand whose detailed functional groups are undisclosed in the product page. For synthesis-focused information, consult the structure and primary literature, or contact Technical Support for any building-block variants if available.

Reaction Conditions

This listing is not intended for use as a reagent in chemical synthesis, and no reaction conditions are provided.

General guidance if derivatization is pursued (structure required):

• Solvents: Choose dry, oxygen-free conditions for moisture- or air-sensitive motifs; otherwise, standard anhydrous organic solvents (DMSO, DMF, MeCN, dioxane) may be used as compatible with the scaffold.
• Temperatures: Keep temperatures moderate until stability is established; many drug-like scaffolds degrade under strong acid/base or prolonged reflux.
• Catalysts/bases/acids: Select mild conditions (e.g., Pd cross-coupling with weak bases; carbodiimide or HATU for amidation) to preserve sensitive heterocycles.
• Monitoring: LC–MS is preferred to track mass balance and detect side products. Protect from light if chromophores are suspected.

Because the exact functional groups of NSP-805 are not disclosed here, the above are general literature practices only and not item-specific specifications.

Safety and Handling

Hazard classification for this item has not been provided in the listing and may vary by lot.

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

General laboratory safety for small-molecule screening ligands:

• Handle in a chemical fume hood; avoid inhalation of dusts/aerosols and contact with skin or eyes.
• Recommended PPE: lab coat, nitrile gloves (change frequently), safety glasses or splash goggles. For weighing fine powders, consider a balance enclosure and antistatic measures.
• Incompatibilities: Avoid strong oxidizers and strong acids/bases until the structure-specific compatibility is known. Keep away from ignition sources if the solvent system is flammable (e.g., DMSO/ethanol blends typically are not highly flammable, but ethanol additions increase flammability risk).
• First aid (overview; defer to SDS): Upon skin or eye contact, rinse with copious water for ≥15 minutes and seek medical attention. If inhaled, move to fresh air. If ingested, rinse mouth and obtain medical advice.
• Waste: Collect solutions and solids as chemical waste per institutional and local regulations; do not dispose to drain.
• Always consult the lot-specific Safety Data Sheet (SDS) supplied with the shipment for authoritative hazard and response information.

Solvent Selection

Item-specific solvent compatibility is not provided. Use a tiered solubility screen suitable for unknown small molecules.

Recommended approach (general practice):

• Primary solvent: DMSO (anhydrous). Attempt 10–50 mM stock preparation at room temperature with gentle sonication. Record exact achieved concentration.
• If limited DMSO solubility: Evaluate DMF or NMP as alternative stock solvents, or co-solvent systems (DMSO + 10–30% ethanol or acetonitrile). Ensure downstream assay tolerance for each co-solvent.
• For aqueous assays: Dilute the organic stock into buffered media (e.g., PBS, HEPES, assay buffer) while vortexing to reduce local supersaturation. Keep final DMSO ≤0.1–1% v/v as compatible with the biology.
• For biophysics (SPR, MST, DSF): Match solvent composition in sample and reference channels; filter (0.2 µm) if the compound is not adsorptive and remains in solution.

Practical checks:

• Visual turbidity, light scattering/nephelometry, or quick analytical HPLC to confirm the compound remains solubilized after dilution.
• Avoid strongly protic or highly basic/acidic media until pKa/functional groups are known, as ionization or decomposition risks cannot be anticipated without structure.
• Store working solutions cold and protected from light if the chromophore is unknown.

Storage and Reconstitution

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

General reconstitution guidance for screening ligands:

• Allow the sealed container to equilibrate to room temperature before opening to avoid moisture condensation. If supplied in a microtube or vial, briefly centrifuge to collect material.
• Prepare a fresh DMSO stock solution (typical 10–50 mM) using anhydrous solvent. Record the exact concentration based on the weighed amount and solvent volume.
• Filter sterilization is usually unnecessary for chemical stocks; if required for cell-based assays, consider a 0.2 µm PTFE filter compatible with DMSO.
• Aliquot to single-use volumes (e.g., 10–50 µL) in solvent-resistant tubes to minimize freeze–thaw cycles.

Stability practices:

• Store aliquots at -80°C, protected from light. Avoid repeated freeze–thaw; thaw on ice or at room temperature, use immediately, and refreeze unused aliquots promptly.
• Aqueous working solutions are typically less stable than DMSO stocks; prepare fresh before use and discard after the assay day unless stability has been verified.

Any lot-specific stability, hygroscopicity, or photolability data: Not specified for this item; refer to CoA/Spec Sheet.

Structure and Identity

NSP-805 (SKU N655338) is listed in our Moligand screening collection as a discrete small-molecule research ligand. Item-specific structural identifiers are limited in the current listing.

• CAS: 125068-54-4 (from Product Data)
• PubChem CID: 130349 (from Product Data)
• 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 description (general):

• This product belongs to a proprietary screening library (Moligand). Without the explicit structure, functional groups, ring systems, stereochemistry, and 2D atom connectivity cannot be summarized here. Please consult the Certificate of Analysis (CoA) or structure file supplied with your shipment or available upon request for exact structural details.

Notes on identity control (general guidance for screening ligands):

• Verify identity upon receipt by comparing the CoA spectral data (1H/13C NMR, LC–MS, and/or HRMS) with your internal QC criteria.
• If the structure is shared under CDA, maintain records of lot-specific identifiers (lot number, internal compound ID) and reference spectra for future reproducibility and IP tracking.

Synthetic Utility

NSP-805 is offered as a screening ligand rather than a building block. Without the disclosed structure, detailed retrosynthetic roles or functional-group reactivity cannot be provided for this catalog page.

General notes (if structure is available under CDA/CoA):

• Review the functional groups to assess derivatization potential (e.g., for probe development: biotinylation handles, photoaffinity tags, or linkers for target ID).
• If the scaffold includes common vector points (anilides, heteroaryl chlorides, boronates, carboxylates), standard cross-coupling or amide-bond formations can enable SAR expansion. Choose conditions compatible with the scaffold’s stability.
• For PROTAC/chemoproteomics probe evolution, prioritize positions orthogonal to binding pharmacophore and maintain physicochemical properties compatible with permeability and solubility.

If you intend to use this item synthetically, obtain the full structure and stability profile first. Otherwise, treat it as a terminal research reagent for assays only.

Target Specificity

Target, epitope, and species reactivity information are not applicable to this small-molecule screening ligand and are not provided in the Product Data.

• Target/Pathway: Not specified for this item; refer to CoA/Spec Sheet or associated screening set documentation.
• Validated assays or positive controls: Not specified for this item; determined by the end-user’s research context.

For projects requiring disclosure of target or binding data, please contact Technical Support with your CDA in place to determine whether any internal reference data can be shared.