BVDV-IN-1 - ≥98% , CAS No.345651-04-9

CAS: 345651-04-9 Cat. No.: B646716 Formula: C₂₀H₂₂N₄O Molecular Weight: 334.41

GRADE & PURITY ≥98%

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

BVDV-IN-1 is a non-nucleoside inhibitor (NNI) of bovine viral diarrhea virus (BVDV) , with an EC 50 of 1.8 μM. BVDV-IN-1 directly binds to a hydrophobic pocket of the BVDV RdRp. BVDV-IN-1 has antiviral activity against BVDV resistant to NNI thiosemicarbazone (TSC).

In Vitro

BVDV-IN-1 (compound 1.9) binds to a hydrophobic pocket of the BVDV RNA-dependent RNA polymerase (RdRp). BVDV-IN-1 inhibits the replication of TSC-resistant BVDV variants in vitro. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

BVDV-IN-1 is a non-nucleoside inhibitor (NNI) of bovine viral diarrhea virus (BVDV) , with an EC 50 of 1.8 μM. BVDV-IN-1 directly binds to a hydrophobic pocket of the BVDV RdRp. BVDV-IN-1 has antiviral activity against BVDV resistant to NNI thiosemicarbaz

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

Molecular Weight

334.41

Chemical and Physical Properties

• Solubility: DMSO : 250 mg/mL (747.59 mM; Need ultrasonic)

Application Protocols

No tested applications or protocols are provided in the Product Data for BVDV-IN-1. The following is a generic outline for handling small-molecule inhibitors in in vitro assays; adapt as needed and validate empirically.

Generic protocol (biochemical assay):

• Prepare a 10–50 mM DMSO stock; protect from light.
• Serially dilute in DMSO (10-point, 1:3 or 1:2) to create an intermediate dilution series.
• Transfer to assay buffer to achieve final test concentrations, keeping DMSO constant (≤0.1–1% v/v depending on assay tolerance).
• Pre-incubate compound with target for 10–30 min, then initiate reaction. Read out per assay design.

Generic protocol (cell-based assay):

• Dilute DMSO stocks into complete media to desired concentrations; maintain consistent DMSO across controls (typically ≤0.1–0.5%).
• Assess cytotoxicity independently (e.g., resazurin/ATP) to separate activity from toxicity.

Documentation:

• Record lot number, stock concentration, vehicle percentage, and storage/handling history (freeze–thaw count). Include these details in reports/publications.

Note: These are non-item-specific guidelines. For validated, item-specific protocols, consult future updates of the product listing or your internal SOPs.

Biological Roles

Item-specific biological function, target, or pathway engagement for BVDV-IN-1 is not provided in the Product Data. Do not ascribe activity without experimental evidence.

General context for small-molecule research inhibitors (informational, not item-specific):

• Small molecules used as putative inhibitors are often evaluated against enzymatic targets or viral replication pathways in biochemical or cell-based assays. Establishing a mechanism typically requires orthogonal assays (e.g., enzyme kinetics, thermal shift, binding biophysics) and structure–activity relationships (SAR) from analogs.
• Off-target profiling is critical to deconvolute phenotypes; common strategies include broad enzyme panels, thermal proteome profiling, and chemoproteomics when feasible.
• For virology-oriented research, assay design must include appropriate controls for cytotoxicity, entry vs replication effects, and interference with reporter systems. All such studies should be conducted under appropriate biosafety conditions.

Important:

• No specific biological role, binding partner, or pathway is assigned to this product in the current listing. Users should define biological relevance empirically and avoid interpretive claims in publications without comprehensive validation.
• This product is for research use only and is not intended for any diagnostic, therapeutic, or in vivo application.

Buffer Applications

This item is a small-molecule screening compound and is not a buffering reagent. Therefore, conventional buffer formulation tables (pH range, capacity) do not apply.

Practical notes for assay buffers (general guidance):

• Vehicle control: Maintain constant DMSO (or other co-solvent) across all wells/conditions to avoid solvent-induced effects.
• Surfactants: For hydrophobic compounds, adding 0.01–0.1% Tween-20/80 can reduce aggregation; confirm tolerance with your assay system.
• Protein carriers: Low levels of BSA (e.g., 0.1%) can reduce nonspecific binding, but may also sequester lipophilic compounds—validate recovery.
• pH and ionic strength: Optimize for your biological target; avoid extremes that can precipitate the compound.

Item-specific buffer compatibility is not provided; confirm empirically for your application.

Green Alternatives

Because BVDV-IN-1 is a research screening compound (not a solvent or bulk reagent), green chemistry considerations mainly relate to solvent choice and waste minimization during handling.

• Prefer greener solvents for cleaning and formulation when compatible with your assay:
  • Ethanol or isopropanol for vial rinsing and equipment cleaning instead of chlorinated solvents.
  • Aqueous buffers with minimal DMSO (≤0.5–1% v/v) when the compound’s solubility allows.
• Stock solution strategy:
  • Prepare higher-concentration DMSO stocks to minimize total solvent volume shipped, stored, and disposed.
  • Aliquot into small volumes to reduce freeze–thaw waste.
• Waste reduction:
  • Consolidate compatible organic wastes and segregate halogenated streams.
  • Use microplate formats and miniaturized assays to reduce reagent consumption.

Illustrative comparison (general; not item-specific):

• DMSO vs DMF: DMSO is generally considered a safer polar aprotic alternative to DMF; if solvency is sufficient in DMSO, prefer DMSO.
• Ethanol vs acetonitrile: Ethanol is greener but may offer lower solvency; use when assay performance is maintained.

Caveat: Always balance greener choices with data quality and compound stability. Verify that alternative solvents do not introduce assay artifacts (e.g., enzyme inhibition, fluorescence quenching).

Pharmaceutical Uses

No pharmacopeial status, excipient use, or formulation role is provided for this product. BVDV-IN-1 is offered strictly for research use only.

General notes relevant to preclinical research workflows (informational; not item-specific):

• Reference material: Compounds of this type may serve as internal controls or reference standards in in vitro studies after appropriate qualification (identity, purity, stability).
• Developability profiling: If advancing a scaffold in research, assess solubility across pH, chemical stability (oxidation/hydrolysis), and microsomal stability; none of these data are provided here and must be generated by the user.
• Regulatory: This product is not intended for human or veterinary use, clinical diagnostics, or as an API/excipient. Do not incorporate into dosage forms intended for administration.

Physical Properties

Item-specific physico-chemical data are not provided in the Product Data. Do not assume properties—verify against the CoA/Spec Sheet for your 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 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: Not specified for this item; refer to CoA/Spec Sheet.
• pKa(s): Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index (if liquid): Not specified for this item; refer to CoA/Spec Sheet.
• UV-Vis characteristics: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/practice-based, not item-specific):

• For small-molecule inhibitors, DMSO is commonly used to prepare concentrated stocks (e.g., 10–50 mM) due to broad solubility; confirm solubility empirically.
• If the compound contains chromophores (aromatics, conjugated systems), it may exhibit UV absorbance that enables quantitation at 254–280 nm; confirm with an actual spectrum before use.
• Hygroscopicity and polymorphism can affect handling and assay reproducibility; assess by TGA/DSC or repeat MP testing as needed.
• If low aqueous solubility is observed, consider co-solvents (DMSO, DMF) or surfactants (Tween-20/80 at ≤0.1%) in biological assays, ensuring vehicle controls are included.

Quality and Grades

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

How to interpret quality information for small-molecule screening compounds (general guidance):

• Research/screening grade typically supports biochemical and cell-based assays. Purity is commonly specified by HPLC/UPLC area% and/or NMR. For data integrity, request chromatograms and spectra when needed.
• Identity confirmation may include HRMS (accurate mass), 1H/13C NMR, and occasionally elemental analysis. For bioassays, residual solvent profile and counter-ion form (if a salt) can influence potency and solubility.
• Water content (KF), residual inorganic salts/metals, and polymorphic form can affect handling and assay-to-assay variability. If these attributes matter for your workflow, confirm on the lot CoA or request supplemental data.
• Stabilizers/additives: None are listed in the Product Data. If present in a given lot, they will be indicated on the CoA; understand any impact on UV background or assay interference.

Recommended due diligence:

• Verify lot-specific purity method (e.g., HPLC at a defined wavelength range) and threshold suitable for your application.
• Confirm free base vs salt form and counter-ion, if applicable.
• Cross-check identity by an orthogonal method (e.g., LC–MS) upon receipt if using in critical screening or mechanistic studies.

Reaction and Applications

This product is supplied as a research small molecule rather than a synthetic reagent. No item-specific chemical reactivity or application claims are provided in the Product Data. The following outlines typical research uses for screening compounds of this class; confirm suitability experimentally.

• Discovery workflows:
  • Primary/secondary screening: Evaluate concentration–response in biochemical or cell-based assays relevant to your target pathway. Include full vehicle controls and orthogonal readouts where possible to minimize assay artifacts.
  • Counter-screening: Assess selectivity against related enzymes or pathways to flag promiscuity or PAINS-like behavior. Employ aggregation controls (e.g., 0.01–0.1% nonionic detergent) if appropriate.
  • Mechanistic follow-up: If activity is observed, perform time-dependence, reversibility, and dilution assays; measure basic physchem (logD, solubility) to interpret SAR trends.
• Analytical characterization:
  • Verify identity and purity upon receipt by LC–MS and HPLC/UPLC. If using in biophysical assays (SPR, DSF, MST), pre-clear solutions by centrifugation/filtration to remove particulates.
• Formulation for assays:
  • Prepare concentrated DMSO stocks; dilute into assay buffers keeping final DMSO ≤0.1–1% v/v depending on tolerance of the system. Consider adsorption losses in low-binding plasticware.

Note: No specific target, potency, or selectivity data are provided for BVDV-IN-1 in the Product Data. Avoid extrapolating function without direct experimental confirmation.

Reaction Conditions

This product is not positioned as a reagent for chemical synthesis; therefore, canonical “reaction conditions” (solvent/base/catalyst/temperature for transformations) are not applicable.

Assay and handling conditions (general guidance for small-molecule screening compounds; not item-specific):

• Stock preparation: Dissolve in anhydrous DMSO to prepare 10–50 mM stocks; sonication or gentle warming (≤40°C) may aid dissolution. Protect from light as specified.
• Working concentrations: Typical biochemical or cell-based assays explore 0.01–50 µM; define ranges based on assay sensitivity and solubility. Always include vehicle controls.
• Incubation: Pre-incubation times of 10–30 minutes with the biological target are commonly used to reach equilibrium; verify time-dependence and reversibility experimentally.
• Detergent control: Include 0.01–0.1% nonionic detergent when aggregation is a concern; evaluate impact on assay signal.
• Adsorption mitigation: Use low-bind tips/plates and precondition plasticware when working at ≤1 µM.
• Stability checks: Monitor by LC–MS after assay incubation to confirm compound integrity under assay conditions (temperature, pH, redox environment).

Note: None of the above constitutes item-specific specifications. Optimize conditions empirically for your system and consult the CoA/SDS for any constraints.

Safety and Handling

Hazard classifications and statements are not provided in the Product Data. Always consult the Safety Data Sheet (SDS) for authoritative information prior to handling.

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

General laboratory precautions (good practice):

• Use a chemical fume hood for weighing, dissolving, and aliquoting. Avoid inhalation of dusts/aerosols and contact with skin/eyes.
• PPE: Lab coat, safety glasses, and suitable chemical-resistant gloves (e.g., nitrile). Change gloves frequently when handling DMSO solutions to avoid enhanced dermal uptake.
• Storage incompatibilities: Keep away from strong oxidizers, strong acids/bases, and sources of ignition. Avoid prolonged exposure to light (product is specified to be protected from light) and moisture.
• First aid (overview; defer to SDS): In case of skin contact, wash with soap and water. Eye contact: rinse cautiously with water for several minutes and seek medical advice. If inhaled: move to fresh air. If ingested: rinse mouth; seek medical assistance.
• Spill/cleanup: Avoid dust generation; absorb solutions with inert material and collect for disposal according to institutional and regulatory guidance.
• Waste: Dispose as organic laboratory chemical waste; segregate halogenated vs non-halogenated solvents if applicable.

Special notes:

• This product is supplied for research use only. Do not use in humans or animals.
• Light sensitivity and ultra-cold storage are specified for this item; minimize freeze–thaw cycles by aliquoting.

Solvent Selection

Item-specific solubility data are not provided. The following guidance reflects common practice for small-molecule inhibitors and should be validated experimentally for BVDV-IN-1.

• Primary stock solvent (typical practice):
  • DMSO: Often enables high-concentration stocks (e.g., 10–50 mM). Filter-sterilize through PTFE or PVDF (0.22 µm) if sterility is required.
• Alternative organic solvents (verify compatibility):
  • DMF, ethanol, methanol, or acetonitrile can be used for intermediate solubility; check for assay interference and volatility.
• Aqueous vehicles:
  • Direct water/PBS solubility may be limited; consider co-solvent systems (e.g., 0.5–2% DMSO in buffer) or complexation strategies (cyclodextrins) when compatible with your assay.
• Light sensitivity: Product Data specify “protected from light.” Use amber vials and limit exposure during solution prep.
• Material compatibility:
  • Use glass vials or high-quality polypropylene. Avoid polystyrene for hydrophobic compounds due to adsorption.

Quick comparison (general considerations, not item-specific):

• DMSO: maximal solvency; can increase compound permeability through gloves and cells—use controls.
• Ethanol: lower solvency than DMSO; higher volatility; widely accepted in enzymology at ≤1% v/v.
• DMF/ACN: good solvency; potential enzyme inhibition at higher percentages; verify with vehicle controls.

Tip: Titrate solvent percentage in assay buffers to the lowest level that maintains solubility; document final vehicle concentration in all experiments.

Storage and Reconstitution

Item-specific storage/shipping conditions (from Product Data):

• Storage: Protected from light, store at −80°C.
• Shipping: On dry ice packs + cold packs.

Reconstitution and handling (general best practice for small-molecule inhibitors; verify compatibility experimentally):

• Upon receipt: Keep frozen. Allow the container to equilibrate to room temperature in a desiccator before opening to prevent moisture condensation.
• Solubilization: Prepare concentrated stocks in anhydrous DMSO (e.g., 10–50 mM) unless the CoA specifies a preferred solvent. Vortex and, if needed, sonicate briefly. Avoid prolonged heating.
• Aliquoting: Dispense into single-use, amber, low-bind microtubes (e.g., 10–50 µL). This minimizes freeze–thaw cycles and light exposure.
• Storage of solutions: Store DMSO stocks at −80°C, protected from light. For short-term working solutions, keep at 4°C or on ice and use the same day when possible.
• Freeze–thaw: Avoid repeated cycles; discard aliquots after one thaw where feasible. Track number of thaws if reuse is necessary.
• Stability: No item-specific stability data are provided. Verify stability by periodic LC–MS/HPLC after storage and after exposure to assay conditions (buffer, pH, temperature, light).

Labeling and documentation:

• Record preparation date, concentration, solvent, and lot number on each aliquot. Retain CoA and SDS with your laboratory records.

Research use only: Not for human or veterinary use.

Structure and Identity

• Product name: BVDV-IN-1 (SKU: B646716)
• CAS: 345651-04-9
• Category: Small-molecule/compound library member (research screening compound)
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• Structural features (general): Not specified for this item; refer to CoA/Spec Sheet. Without structure disclosure, ring systems, heteroatoms, stereochemistry, and functional group annotations cannot be provided.
• 2D structural description (general): Not specified for this item; refer to CoA/Spec Sheet. If structure is provided on the CoA/Spec Sheet, annotate functional groups (e.g., heteroaromatics, amides, halogens), stereocenters, hydrogen-bond donors/acceptors, and overall polarity to guide handling and assay design.

Notes:

• This catalog entry is positioned as a research inhibitor scaffold; precise identity parameters should be verified against the lot-specific Certificate of Analysis (CoA) prior to use in regulated or quantitative studies.

Synthetic Utility

BVDV-IN-1 is sold as a finished small-molecule screening compound, not as a general-purpose synthetic reagent. Specific functional groups and reactivity cannot be discussed without the disclosed structure.

General options for users interested in chemistry around a screening hit (informational; not item-specific):

• Analog synthesis/SAR:
  • If structure becomes available, identify modular points for diversification (e.g., aryl substituents, linker length, heteroatom substitutions) to explore potency and ADME space.
  • Establish robust routes that allow late-stage diversification (e.g., cross-coupling handles, amide couplings, SNAr) to accelerate SAR cycles.
• Analytical QC for synthetic analogs:
  • Use LC–MS, 1H/13C NMR, HRMS, and purity by UPLC. Track polymorph/tautomer issues if relevant.
• Rule out assay artifacts with analogs:
  • Synthesize negative-control analogs (e.g., inactive stereoisomer or truncated motif) to validate target-mediated effects.

Because the structure for this catalog item is not specified in the Product Data, no item-specific synthetic transformations, named reactions, or protecting-group strategies can be recommended.

Target Specificity

No target, selectivity profile, or binding data are provided for BVDV-IN-1 in the Product Data. Do not infer specificity without experimental evidence.

What to establish experimentally (general guidance):

• Primary activity: Determine potency (e.g., IC50/EC50) in a validated assay for your hypothesized target.
• Orthogonality: Confirm with a mechanistically distinct assay and, where applicable, biophysical binding (SPR, ITC, DSF, MST).
• Selectivity: Screen against close homologs/isoforms and representative off-target panels to identify liabilities.
• Interference controls: Evaluate fluorescence/absorbance overlap, redox activity, and aggregation propensity to avoid false positives.

Only include target claims for this compound in your documentation after generating and reviewing rigorous data. No item-specific target information is available from this listing.