NNRT-IN-2 , CAS No.2999794-78-2

CAS: 2999794-78-2 Cat. No.: N1421123 Formula: C₁₉H₁₄F₃N₅O₃ Peso molecolare: 417.34

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

NNRT-IN-2 (compound 7w) is an orally available non-nucleoside reverse transcriptase inhibitor (NNRTI) with broad inhibitory effects on wild-type HIV-1 and mutant strains. NNRT-IN-2 inhibits HIV-1 reverse transcriptase with an EC 50 of 22 nM. NNRT-IN-2 is insensitive to CYP and hERG and has good safety and pharmacokinetic characteristics.

Specifications

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Nomi e identificatori

• Peso molecolare: 417.34

Application Protocols

No manufacturer-validated protocols are provided for this product. The following are general, non–item-specific workflows for small-molecule screening compounds.

Typical DMSO stock preparation (general guidance):

• Allow vial to warm to room temperature while sealed to prevent condensation.
• Briefly centrifuge to collect material at the bottom of the vial.
• Prepare a concentrated stock (e.g., 10 mM) in anhydrous DMSO by weight-in; vortex and, if needed, sonicate gently to dissolve.
• Aliquot into low-bind, amber microtubes; inert with nitrogen/argon if oxidation is a concern; store at −20 °C.

Aqueous working solutions for cell/biochemical assays (general guidance):

• Target final solvent ≤0.5–1% v/v DMSO in assay. Pre-dilute the DMSO stock into warm buffer/media with rapid mixing to avoid precipitation.
• Optional: include 0.01–0.05% non-ionic surfactant (e.g., Tween 80, Pluronic F-68) if colloidal aggregation or surface adsorption is suspected.
• Filter (0.22 μm) if compatible with your assay.

Controls and QC (general):

• Include vehicle controls matching solvent content. Run detergent controls and orthogonal readouts to identify assay interference. Confirm concentration by UV or LC–MS where feasible.

Reminder: These protocols are generic and should be adapted after confirming NNRT-IN-2’s solubility and stability characteristics from the CoA/SDS.

Biological Roles

Item-specific biological target/activity:

• Not specified for this item; no target annotation, potency, or selectivity data are provided in the product data. Do not assume biological activity without supporting documentation.

General background (literature context; not item-specific claims):

• Compounds labeled with “NNRT” in research contexts often relate to non-nucleoside reverse transcriptase inhibitor chemotypes, which in literature bind allosteric sites on viral reverse transcriptases and modulate polymerase activity. This is mentioned solely as nomenclature context; the actual target, binding site, and activity profile of NNRT-IN-2 are unknown from the current data.
• In discovery pipelines, small molecules are evaluated across enzymatic, cellular, and phenotypic assays to build structure–activity relationships (SAR), assess off-target liabilities, and understand ADME properties.

Best practices in biological evaluation (general):

• Confirm identity and purity prior to dosing; quantify actual assay concentrations (account for adsorption and solubility limits).
• Employ orthogonal readouts and counterscreens to rule out assay interference or colloidal aggregation.
• Assess stability in relevant matrices (buffer, media, microsomes) to distinguish intrinsic activity from metabolite or degradation effects.

Reminder: This product is supplied strictly for research use only. No medical, diagnostic, or therapeutic use is implied.

Buffer Applications

This product is a small-molecule screening compound, not a buffering agent. No acid/base parameters (pKa) or buffer recipes are provided. Therefore, buffer formulation guidance is not typically applicable.

Practical note (general):

• When preparing aqueous working solutions for biological assays, use your assay buffer of choice (e.g., PBS, HEPES, Tris) and introduce the compound from a concentrated DMSO or ethanol stock with vigorous mixing to avoid precipitation. Validate that the final solvent percentage does not alter buffer pH or assay performance.

Green Alternatives

Context:

• NNRT-IN-2 is a discrete screening compound, not a bulk solvent or commodity reagent. Green chemistry considerations therefore focus on handling, solvent choice for solutions, and waste minimization rather than substituting the compound itself.

Greener handling strategies (general guidance):

• Use high-concentration DMSO stocks to reduce solvent volumes in assays. Explore bio-based or lower-toxicity co-solvents where compatible (e.g., water/ethanol mixes) and keep final solvent fraction minimal.
• Microscale wherever possible: miniaturize assays (384/1536-well) to cut material and waste by orders of magnitude.
• Prefer closed, inerted, amber containers to extend shelf-life and prevent degradation, thereby reducing re-synthesis/re-purchase impacts.
• Implement analytical-first approaches (UPLC-MS) for stability checks to avoid unnecessary preparative workups.

Illustrative comparison (general; not item-specific):

• DMSO vs DMF as stock solvent: DMSO offers lower volatility and broader biocompatibility; DMF poses higher toxicity and regulatory burdens. Choose DMSO when feasible.
• Ethanol–water cosolvent vs pure organic: Mixed systems can reduce organic solvent load but may risk precipitation; empirically verify.

Note: There are no recognized “green substitutes” for an individual bioactive library member; instead, apply green-by-design practices to solvent use, scale, and waste management.

Pharmaceutical Uses

Regulatory/formulation status for this item:

• No pharmacopeial listing, excipient role, or clinical-use information is provided. This product is designated for research use only.

General context (not item-specific claims):

• Screening compounds are sometimes employed as internal standards or reference materials in analytical method development (e.g., LC–MS/MS) within R&D laboratories. Suitability must be established case-by-case, and rigorous qualification is required for any regulated context.
• If a compound later progresses in discovery, preformulation studies evaluate polymorphism, solubility, and stability; none of these data are provided here for NNRT-IN-2.

Important: No medical, diagnostic, or therapeutic applications are endorsed or implied for this SKU. For any work aligned with GMP or clinical development, obtain comprehensive characterization, impurity profiles, and stability data under ICH conditions—none of which are specified in the current listing.

Physical Properties

Item-specific specifications (authoritative for this SKU):

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• Melting/boiling point: Not specified for this item; refer to CoA/Spec Sheet.
• Density/refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/pKa: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for library-type small molecules (literature/practice, not item-specific):

• Stock solutions are commonly prepared in anhydrous DMSO (e.g., 10–50 mM), then diluted into assay media to ≤0.5–1% v/v DMSO.
• If aqueous solubility is limited, co-solvents (ethanol, DMF) or surfactants (0.01–0.05% Tween 80 or Pluronic F-68) can improve dispersion in biological assays.
• Many aromatic drug-like scaffolds are light- and/or air-sensitive to minor extents; using amber vials and minimizing headspace can improve stability.

Important

• Because no structure or exact physico-chemical data are provided for NNRT-IN-2, do not rely on typical values for experimental planning. Confirm solubility limits, stability, and any hygroscopicity directly from the item’s CoA/SDS or by small-scale pretests.

Quality and Grades

Item-specific grade/purity information:

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

Context for screening compounds (general information):

• Discovery/screening library compounds are typically supplied at high chemical purity (commonly ≥95% by HPLC/UPLC) with identity confirmed by NMR and/or HRMS. However, exact acceptance criteria vary by supplier and by lot.
• Low-volatility, solid small molecules are often delivered as dry powders; some may be supplied pre-dissolved (e.g., DMSO stocks) for HTS workflows. The current listing does not specify the form; check the CoA for appearance and assay format.
• Trace-level attributes (water content, residual solvents, metal content, UV cutoff) are not provided here and should not be assumed.

Practical implications:

• If using in biochemistry or cell-based assays, it is prudent to verify purity by analytical HPLC and identity by MS before critical experiments, especially when benchmarking SAR.
• For HTS and cheminformatics, request the SDF, LC–MS chromatogram, and purity certificate for informatics ingestion and plate mapping. Maintain lot traceability to ensure reproducibility across campaigns.

Reaction and Applications

Applicability to synthetic reactions:

• This product is listed as a small-molecule screening compound rather than a general synthetic reagent. With no structure provided, it is not appropriate to prescribe named reactions or synthetic transformations involving this item.

Research-use applications (general guidance for screening compounds; not item-specific claims):

• Tool compound in biochemical or cell-based assays to probe pathway hypotheses or phenotypic outcomes.
• Inclusion in targeted or diverse libraries for primary HTS, dose–response confirmation, and early SAR triage.
• Use as a reference point in chemoinformatics clustering, scaffold hopping, and ADME/toxicity profiling workflows.

Practical tips for screening work:

• Prepare concentrated DMSO stocks (e.g., 10 mM), aliquot to minimize freeze–thaw, and record exact concentrations by weight-in or quantitative NMR where possible.
• Validate assay interference risks (fluorescence, absorbance, redox activity, aggregation) using appropriate counterscreens (e.g., detergent controls, light-scattering checks, and PAINS filters). These are general best practices and not specific to this compound.

Important: No manufacturer application text beyond “Research use only” is provided, and no biological target is specified for NNRT-IN-2 in the product data. Avoid assuming mechanism or target without the item’s structural and bioactivity documentation.

Reaction Conditions

Not applicable to this listing.

Explanation:

• No structure, functional groups, or reactivity profile are provided for NNRT-IN-2, and it is sold as a research screening compound rather than as a reagent. Therefore, typical synthetic reaction conditions, catalysts, or yields cannot be responsibly described for this item.

Recommendation:

• If you plan to employ the compound in chemical transformations (e.g., for probe synthesis), first acquire the structural file (SDF/SMILES) and conduct small-scale stability assessments to guide condition selection.

Safety and Handling

Safety designations for this specific item:

• 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 (good practice; not item-specific):

• Handle in a chemical fume hood with appropriate PPE: lab coat, safety glasses, and suitable chemically resistant gloves (e.g., nitrile). Avoid inhalation of dusts/aerosols and contact with skin or eyes.
• Prevent ingestion and environmental release. Dispose of residues and solutions as hazardous organic waste in accordance with institutional and local regulations.
• Unknown reactivity with oxidizers/reductants/acids/bases: segregate from incompatible materials until item-specific SDS guidance is confirmed. Avoid strong oxidizers and strong bases/acids as a conservative default.

Cold-chain and stability considerations for this SKU:

• Storage: Store at −20 °C (per product data). Keep container tightly closed. Allow vials to equilibrate to room temperature before opening to reduce moisture condensation.
• Shipping: Supplied in an ice chest with ice pads. Inspect upon receipt; if thawing or condensation is observed, dry the exterior and return to −20 °C promptly.

First-aid overview (refer to SDS for authoritative instructions):

• 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.

Note: Always consult the item-specific SDS before scale-up or biological use.

Solvent Selection

Item-specific solubility/miscibility data:

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

General guidance for small-molecule screening compounds (literature/practice, not item-specific):

• Primary stock solvent: Anhydrous DMSO is typically preferred due to broad solvating power for drug-like chemotypes and assay compatibility at ≤0.5–1% v/v.
• Alternative solvents: Ethanol or DMF can be used when DMSO is contraindicated. For aqueous assays, co-solvent systems (e.g., PBS with 2–10% DMSO or ethanol) may help.
• Aqueous delivery: Pre-dilute DMSO stocks into warm assay buffer slowly with vortexing; consider adding non-ionic surfactant (e.g., 0.01–0.05% Tween 20/80) to mitigate precipitation.
• Filtration: If compatible, pass working solutions through a low-protein-binding 0.22 μm filter to remove particulates before biological assays.

Selection considerations:

• Choose DMSO for maximum solubility and plate stability; choose ethanol for live-cell assays sensitive to DMSO. Validate that final solvent percentage does not affect assay readouts.
• If light sensitivity or oxidation is suspected, use amber glassware, minimize headspace, and consider inert gas overlay.

Note: Because the structure and measured solubility of NNRT-IN-2 are not provided, confirm solvent compatibility on a small scale prior to screening.

Storage and Reconstitution

Item-specific instructions:

• Storage Conditions: Store at −20 °C.
• Shipping: Ice chest with ice pads (cold chain). Inspect upon receipt and return to −20 °C promptly.

General reconstitution guidance (not item-specific; confirm with CoA/SDS):

• Before opening, allow the sealed vial to reach room temperature to minimize moisture condensation. Briefly spin down to collect contents.
• Prepare a concentrated stock solution in an appropriate solvent, typically anhydrous DMSO (e.g., 10–50 mM), unless the CoA specifies otherwise.
• Mix thoroughly (vortex/sonicate) until fully dissolved. If insoluble, consider alternative solvents (ethanol, DMF) or gentle warming (<40 °C) as compatible.

Aliquoting and stability (general):

• Aliquot into low-bind, airtight, preferably amber vials to limit adsorption, oxidation, and photolysis. Optional inert gas overlay can further enhance stability.
• Avoid repeated freeze–thaw cycles; thaw on ice or at room temperature as appropriate and refreeze promptly. Track number of thaws per aliquot.
• For aqueous working solutions, prepare fresh on the day of use; discard after the assay unless stability has been verified analytically.

Documentation:

• Because molecular formula, molecular weight, and purity are not specified here, consult the CoA/Spec Sheet for exact reconstitution masses/volumes and any special precautions (e.g., light sensitivity, hygroscopicity).

Structure and Identity

• SKU: N1421123
• Product Name: NNRT-IN-2
• CAS: 2999794-78-2
• Category: Small molecules and compound libraries (research screening compound)

Item-specific identifiers and structural 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 features:

• No structural diagram or textual 2D description can be provided because no structure (SMILES/InChI) is available in the current product data. Please consult the Certificate of Analysis or request the SDF file for definitive structural information.

Notes

• The product name “NNRT-IN-2” is consistent with a screening compound naming convention and may indicate ancestry from non-nucleoside reverse transcriptase inhibitor (NNRTI) chemotypes in literature; however, the target, scaffold class, and stereochemical features for this specific item are not provided here and should not be inferred without the actual structure.

Synthetic Utility

Not typically applicable.

Rationale:

• NNRT-IN-2 is offered as a discrete small-molecule screening compound rather than as a synthetic building block or reagent. Without structural information (functional groups, protecting groups, or handles), it is inappropriate to prescribe transformations, named reactions, or retrosynthetic strategies involving this item.

If derivatization is intended (general considerations, not item-specific):

• Obtain the structure and confirm available functional handles via NMR/MS.
• Assess stability to common conditions (acid/base, hydrogenation, oxidants/reductants) on milligram scale before planning any modifications.
• Consider biotinylation or photoaffinity tag installation for chemoproteomics only after verifying that the core scaffold tolerates linker attachment without loss of activity; this requires known structure and SAR, which are not provided here.

Target Specificity

Only item-specific information is permitted here.

• Target/Pathway: Not specified for this item; refer to CoA/technical note if available.
• Potency/Selectivity: Not specified for this item; refer to CoA/technical note if available.
• Species reactivity / assay context: Not specified for this item.

Note: Do not assume target class or mechanism based on the product name alone. Obtain the relevant bioactivity documentation before attributing target specificity to NNRT-IN-2.

Domande frequenti

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

The CAS Number is 2999794-78-2, the molecular formula is C19H14F3N5O3, and the molecular weight is 417.34 g/mol.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.