Nelociguat - 10mM in DMSO , CAS No.625115-52-8

CAS: 625115-52-8 Cat. No.: N655530 분자식: C₁₉H₁₇FN₈O₂ 분자량: 408.39 PubChem CID: 11690019

등급 & 순도 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Nelociguat (BAY60-4552) is a nitric oxide sensitive soluble guanylate cyclase stimulator.

In Vitro

Soluble guanylate cyclase (sGC) is a key enzyme in the nitric oxide (NO) signalling pathway. Riociguat is metabolized to BAY60-4552 not only via cytochrome P450 isoenzymes 3A4 (CYP3A4), CYP2C8, and CYP2J2, but also via CYP1A1, located in the liver and lungs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

GSK2181236A and BAY 60-4552 provide partial benefit against hypertension-induced end-organ damage. In spontaneously hypertensive stroke-prone rats, a low dose of BAY 60-4552 decreases urine output and improved survival. A high dose also reduces urine output, and in addition reduces microalbuminuria and attenuates the increase in mean arterial pressure. Both the 0.3 and 3 mg/kg/day doses of BAY 60-4552 improves survival of 46 and 69%. Seven weeks of treatment with BAY 60-4552 (0.3 and 3.0 mg/kg/day) dose-dependently decreases urine output to 79±11 and 56±10 mL/day . BAY 60-4552, and vardenafil provides synergistic beneficial effects and might therefore salvage patients who experience treatment failures with PDE5 inhibitors after radical prostatectomy. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

사양

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

Nelociguat (BAY60-4552) is a nitric oxide sensitive soluble guanylate cyclase stimulator.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

ACTIVATOR

이름과 식별자

이성체 SMILES

COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N

대체 CAS

625115-52-8

PubChem CID

11690019

MeSH 용어

BAY 60-4552;BAY-60-4552;BAY60-4552

분자량

408.39

Application Protocols

Application protocols, tested use cases, and recommended dilutions are provided only when included in the product data. For this SKU, no manufacturer protocols are supplied.

• Tested applications: Not specified for this item.
• Recommended concentrations/dilutions: Not specified for this item.
• Positive/negative controls: Not specified for this item.

Please consult primary literature for protocol examples relevant to your assay system and validate conditions locally.

Biological Roles

Biological context (literature, non-specification):

• Nelociguat is reported in the literature as a modulator of the nitric oxide (NO)–soluble guanylate cyclase (sGC)–cyclic GMP signaling pathway. Tool compounds in this chemotype are used to probe sGC activity, cGMP production, and downstream protein kinase G (PKG) signaling in vascular smooth muscle and other cell types.
• sGC pathway modulation enables researchers to dissect NO bioavailability, redox state of the sGC heme, and crosstalk with phosphodiesterases (e.g., PDE5) in cellular contexts. Readouts commonly include cGMP quantitation, phospho-VASP (Ser239) levels, and functional contractility endpoints in ex vivo tissues (assay-dependent).
• In systems biology, such compounds facilitate mapping of cGMP-dependent gene expression programs and feedback regulation of nitric oxide synthases (NOS), with careful control of oxygenation, ROS, and metal ions during experiments.

Important notes:

• Use is strictly for research purposes; no medical or clinical claims are made for this catalog item.
• Exact potency, selectivity, and target engagement parameters for this specific lot are not specified for this item; consult primary literature (CAS 625115-52-8; CID 11690019) and verify under your assay conditions.
• For comparative pharmacology, include well-characterized pathway controls and consider orthogonal assays to confirm on-target mechanism.

Buffer Applications

This compound is not a buffering agent. However, buffer compatibility is central to its use in biochemical or cell-based assays.

Practical guidance (general, non-specification):

• Vehicle control: Prepare concentrated DMSO stock and dilute into assay buffer (e.g., HBSS, PBS, or HEPES-buffered media) keeping final DMSO typically ≤0.1–0.5% v/v to preserve cell viability and enzyme activity.
• Order of addition: Add compound last while mixing to minimize local supersaturation; pre-warm buffers to assay temperature to reduce precipitation.
• Protein binding: Serum proteins and albumin can sequester hydrophobic compounds; when comparing serum-free vs serum-containing conditions, monitor free fraction and adjust dose accordingly.
• Adsorption: Use low-binding plastics or glass and consider 0.01–0.05% nonionic surfactant if non-specific adsorption is suspected (validate for your assay).

Item-specific buffer pH ranges, pKa, or solubility profiles are not specified for this item; consult the CoA/Spec Sheet and determine empirically in your assay buffer system.

Green Alternatives

Because this item is a bioactive small molecule rather than a bulk solvent or reagent, “green” considerations focus on solvent selection, scale minimization, and waste reduction during screening and analytics.

Greener handling strategies (general, non-specification):

• Prefer aqueous-compatible vehicles: Use the minimal DMSO percentage compatible with assay performance (often ≤0.1–0.5% v/v), and consider co-solubilization with cyclodextrins to lower DMSO further.
• Replace volatile organics: Where ethanol/acetone would otherwise be used, consider PEG400 or glycerol as co-solvents for stock preparation if compatible with the assay.
• Miniaturize: Adopt 384/1536-well formats, acoustic dispensing, and low-dead-volume vials to reduce solvent consumption and compound waste.
• Analytical greening: Use shorter LC gradients and aqueous-rich mobile phases; consider supercritical fluid chromatography (SFC) for chiral/separation tasks with reduced organic solvent use.

Illustrative comparison (general):

• DMSO vs 2-MeTHF/CPME: For dissolution of bioactives, DMSO remains the most practical, water-miscible choice for biological assays; ethers like 2-MeTHF/CPME are greener extraction/processing solvents but are not suitable carriers for aqueous bioassays.

Note: No item-specific green certifications or solvent restrictions are specified for this product. Implement institutional green-chemistry guidelines where applicable.

Pharmaceutical Uses

No pharmacopeial status or excipient role is specified for this item. This product is supplied strictly for research use.

Research and development contexts (general, non-specification):

• Reference material: Suitable as a reference compound in discovery pharmacology, medicinal chemistry SAR, and assay validation for the NO–sGC–cGMP pathway.
• Preformulation studies: Can be used to explore kinetic/thermodynamic solubility, pH-solubility profiles, stability screening (pH 2–9, oxidative/light stress), and solid-state characterization to inform medicinal chemistry optimization.
• Bioanalytical method development: Serves as an analyte or system-suitability check for LC–MS/MS method development in matrices (plasma, microsomes) with appropriate internal standards.
• In vitro ADME: Useful for establishing assay windows in microsomal stability, plasma protein binding, permeability (e.g., PAMPA/Caco-2), and metabolite ID workflows.

Prohibitions and caveats:

• Not for human or veterinary use, diagnostic procedures, or clinical applications.
• No dosage, therapeutic, or clinical performance claims are made for this product.

Item-specific pharmaceutical specifications (e.g., compendial tests, residual solvents, polymorph) are not specified for this item; refer to the CoA/Spec Sheet if available.

Physical Properties

Item-specific physico-chemical specifications have not been provided.

• 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/unknown for a non-volatile solid; 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.
• LogP/logD, pKa, refractive index: Not specified for this item; refer to CoA/Spec Sheet.

General/literature guidance for handling small-molecule screening compounds (non-specification):

• Many drug-like heteroaromatics dissolve well in high-purity DMSO (analytical/anhydrous) at 10–50 mM to prepare assay stocks. A brief sonication or gentle warming (≤40 °C) can aid dissolution.
• For aqueous work, serial dilution of DMSO stocks into buffered media (final DMSO typically ≤0.1–0.5% v/v in cell assays) is standard; cosolvents (0.1–1% v/v ethanol or DMF) or solubilizers (0.01–0.1% w/v Pluronic F-127, 1–5% v/v PEG400, or 1–10 mM cyclodextrins) are sometimes employed.
• Hygroscopicity, polymorphism, and hydrate/solvate states, if relevant, should be confirmed experimentally (TGA/DSC, PXRD) before quantitative studies.

Important: Do not treat any of the above as specifications for this catalog item. For definitive property values, consult the item’s CoA/Spec Sheet or primary literature (CAS 625115-52-8; CID 11690019).

Quality and Grades

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

How to interpret grade/purity (general guidance):

• For small-molecule screening compounds, purity is commonly reported by HPLC/UPLC (UV 220–254 nm) and/or qNMR. Purity thresholds of ≥95% are typical for primary screening; ≥98% for SAR or reference-standard work. Confirm detection wavelength and method details when comparing across suppliers.
• If a stabilizer or counter-ion is present, it should be declared on the CoA; absence of such a note here means it is not specified for this item.
• Low-UV or LC–MS-grade solvent residues and residual water may influence UV purity and mass balance; detailed impurity profiles (e.g., residual solvents, inorganic content) are typically available upon request.

Recommended QC on receipt (general):

• Verify identity by LC–MS against literature mass and measure HPLC purity under a house method. Archive retention time and spectrum for future stability checks.
• If the compound will serve as a reference standard, consider orthogonal purity assessment (qNMR) and document stability-indicating LC conditions.

Note: Where specific numeric specifications are not listed above, they are not provided for this item; consult the CoA/Spec Sheet for definitive grade and test methods.

Reaction and Applications

Primary use: Nelociguat is provided as a research compound for biochemical, cellular, and mechanistic studies. It is not typically employed as a reagent or solvent in synthetic transformations.

Research applications (literature/general, non-specification):

• Frequently used in studies of the nitric oxide–sGC–cGMP signaling axis as a tool compound to probe pathway pharmacology, downstream protein kinase G (PKG) signaling, and cGMP turnover by phosphodiesterases.
• Suitable as a positive control or reference in high-content imaging, reporter-gene assays, cGMP ELISAs, and vasculature or smooth-muscle cell models (assay design dependent).
• Employed in ADME profiling (microsomal stability, kinetic solubility, plasma protein binding) and chemical biology for target engagement studies.

Practical tips (general):

• Prepare concentrated DMSO stocks (e.g., 10–50 mM) and store as single-use aliquots at ultra-low temperature to reduce freeze–thaw stress and adsorption losses at low assay concentrations.
• Verify compound integrity in working solutions by LC–MS after extended incubations (e.g., in cell culture media at 37 °C) to rule out degradation or adsorption to plastics.
• Include vehicle-only and unrelated chemotype controls to detect off-target or vehicle effects.

Note: No manufacturer-specific application notes are provided for this SKU; adapt the above to your lab’s SOPs and consult primary literature for target/pathway details as needed.

Reaction Conditions

This compound is not generally used as a reagent in chemical transformations, so specific “reaction conditions” are not applicable.

General laboratory guidance relevant to handling in experimental workflows (non-specification):

• Stock preparation: Dissolve in dry, high-purity DMSO to 10–50 mM. Vortex and, if needed, sonicate or gently warm (≤40 °C). Filter (0.2 µm PTFE) for sterile applications if compatible.
• Working solution preparation: Dilute into assay buffers or media with continuous mixing to avoid precipitation; target final DMSO ≤0.1–0.5% v/v for live-cell assays, per lab SOPs.
• Analytical assessment: Use LC–MS to confirm concentration and stability in working solutions after incubation at assay temperature; include stability controls.

If you intend to derivatize or perform transformations on this scaffold:

• Conditions (solvents, bases, catalysts, temperatures) will depend on the specific functional groups of the scaffold, which are not detailed here. Consult peer-reviewed procedures for Nelociguat analog synthesis.

Item-specific reaction/processing conditions are not specified for this item; refer to literature and your institutional SOPs.

Safety and Handling

Hazard classification for this specific item has not been provided.

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

General laboratory safety for small-molecule research compounds (non-specification):

• Use in a chemical fume hood with appropriate PPE: lab coat, safety glasses, and nitrile gloves. Avoid inhalation of dust/aerosols and skin/eye contact.
• Avoid ingestion; do not pipette by mouth. Wash hands thoroughly after handling. Keep away from food and drink zones.
• Prevent cross-contamination of screening plates by using clean tips/tubes and minimizing freeze–thaw.
• In case of contact: rinse eyes/skin with water for ≥15 minutes. If inhaled, move to fresh air. If ingested or upon any exposure of concern, seek medical advice. Always follow your institution’s SOPs.
• Incompatibilities: Until specific data are available, avoid strong oxidizers and strong acids/bases. Use only compatible, dry, amber vials when long-term storing DMSO stocks.
• Thermal/photostability: Absent item-specific data, protect from light and heat; store tightly closed under recommended cold conditions.

Authoritative safety data: Always defer to the product SDS for hazard classification, exposure controls, spill response, and disposal guidance.

Solvent Selection

This product is a drug-like small molecule used primarily in biochemical and cell-based assays rather than as a bulk solvent. Solvent choice pertains to dissolution for stock solutions and assay delivery.

• Polarity/miscibility (general guidance): DMSO is the default solvent for hydrophobic screening compounds due to broad solubilizing power, low volatility, and biocompatibility at low percentage in assays.
• Primary solvent: Anhydrous, high-purity DMSO for 10–50 mM stocks; filter sterilize if required by bioassay SOPs.
• Secondary solvents/co-solvents (as needed): DMF, ethanol, or mixtures (e.g., DMSO/PEG400) may improve solubility or reduce precipitation on aqueous dilution.
• Aqueous vehicles: Dilute DMSO stocks into buffered saline or culture media while vortexing; maintain final DMSO typically ≤0.1–0.5% v/v for mammalian cells (lab practice, literature).
• Adsorption mitigation: Use low-binding plasticware or glass for low-concentration work; add 0.01–0.1% nonionic surfactant (e.g., Pluronic F-127) if adsorption/aggregation is suspected (assay-dependent).

Comparison (general):

• DMSO vs DMF: DMSO is preferred for bioassays (lower toxicity at ≤0.5% v/v; better aqueous miscibility). DMF can assist dissolution but is less favored in live-cell contexts.
• DMSO vs ethanol: Ethanol is volatile and often limited ≤0.1% v/v; risk of precipitation upon evaporation is higher.

Item-specific solubility values are not specified for this item; consult the CoA/Spec Sheet or determine empirically.

Storage and Reconstitution

Item-specific instructions provided by Aladdin Scientific:

• Storage conditions: Store at -80°C.
• Shipping: Shipped on dry ice packs + cold packs.

Additional practical guidance (general, non-specification):

• Upon receipt, keep the container cold. Before opening, allow the sealed vial to equilibrate to room temperature in a desiccated environment to minimize moisture condensation.
• If subdividing, pre-chill equipment and prepare single-use aliquots to avoid repeated freeze–thaw. Use compatible, airtight vials (preferably amber) with PTFE-lined caps.
• Reconstitution solvent and concentration: Not specified for this item; refer to CoA/Spec Sheet. In many research settings, high-purity DMSO is used to prepare concentrated stocks for subsequent dilution into assay buffers.
• Stability after reconstitution: Not specified for this item; verify empirically (e.g., by LC–MS/HPLC) and store aliquots at recommended temperatures, protected from light.

Note: For authoritative guidance on stability, retest intervals, and any special precautions, consult the product’s CoA and SDS.

Structure and Identity

Nelociguat is a small-molecule research compound provided for discovery and screening work.

• SKU: N655530
• CAS: 625115-52-8
• PubChem CID: 11690019
• 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/literature):

• Literature sources describe Nelociguat as a drug-like, heteroatom-containing organic molecule developed for modulation of the nitric oxide–soluble guanylate cyclase (sGC)–cGMP pathway (literature, non-specification). Exact atom connectivity, stereochemistry, and ring systems should be taken from an authoritative database entry or the CoA.

Identity confirmation in labs (general guidance):

• Typical identity tests include 1H/13C NMR, LC–MS (ESI±), HRMS, and HPLC purity profiling; orthogonal confirmation with IR and UV–Vis where applicable.
• For screening libraries, many groups archive a reference spectrum set (LC–MS TIC/UV traces and retention time under a house method) to verify sample integrity over time.

Note: Any structural depictions or exact parameters not listed above are not specified for this item; consult the CoA/Spec Sheet or primary literature for definitive identifiers.

Synthetic Utility

This product is a finished small-molecule tool compound and is not typically employed as a reagent, catalyst, or building block in synthesis.

Context and possible uses in synthesis laboratories (general, non-specification):

• Analytical benchmarking: Utilized as a reference to calibrate analytical methods (LC–MS/MS, HPLC diode-array UV profiles) for related chemotypes during medicinal chemistry campaigns.
• Derivatization for probes: Advanced users may derivatize the core scaffold to create tagged probes (e.g., photoaffinity or biotinylated analogs) for chemoproteomics or cellular target engagement, guided by SAR from literature. Any such work requires establishing new synthetic routes and purification conditions specific to the chosen handle.
• Stability-indicating analytics: Developing stress-testing methods (acid/base, oxidative, thermal, photolytic) informs impurity tracking and supports future synthetic and formulation studies for the chemotype.

Limitations:

• Reaction conditions, functional group tolerance, and protecting-group strategies for this exact structure are not detailed here and are not specified for this item; consult primary literature for Nelociguat before planning synthetic modifications.

Target Specificity

Only item-specific target information should be presented here. For this SKU, no manufacturer-supplied target data are provided.

• Target, pathway, potency, and selectivity data: Not specified for this item; refer to CoA/Spec Sheet and primary literature.

Note: While literature may discuss activity of Nelociguat in the NO–sGC–cGMP pathway, Aladdin provides no certified target-specific data for this catalog listing.

자주 묻는 질문

How should this product be stored?

Store at ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 625115-52-8, the molecular formula is C19H17FN8O2, and the molecular weight is 408.39 g/mol.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.