Venadaparib - Moligand™, 10 mM in DMSO , CAS No.1681017-83-3

CAS: 1681017-83-3 Cat. No.: V1496599 PubChem CID: 117955898

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Venadaparib (IDX-1197) is a potent, selective and orally active PARP inhibitor with IC 50 s of 1.4 nM and 1.0 nM for PARP1 and PARP2 , respectively. Venadaparib does not sensitive to PARP-5. Venadaparib prevents the repair of DNA single-strand breaks (SSB) and can be used for solid tumors research .

Specifications

Specifications & Purity

Moligand™, 10 mM in DMSO

Storage

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.

Grade

Moligand™

Names and Identifiers

• Isomeric SMILES: C1CC1NCC2CN(C2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F
• PubChem CID: 117955898

Application Protocols

No manufacturer-tested protocols are provided for this item. The following are general, non-item-specific procedures commonly used for small-molecule screening compounds.

1. Preparing DMSO stock solutions

• Allow vial to equilibrate to room temperature in a desiccated environment. Weigh rapidly.
• Add anhydrous DMSO to achieve 10–20 mM. Vortex until fully dissolved; brief sonication may help.
• Filter through 0.22 μm PTFE if particulates remain. Aliquot into low-bind tubes or 96/384-well source plates.

2. Serial dilutions for biochemical assays

• Prepare 10-point, 1:3 serial dilutions in assay buffer containing 1% DMSO to maintain constant vehicle.
• Include vehicle-only and, if available, known active/inactive controls. Incubate per assay requirements and read out using the appropriate detection method.

3. Cell-based testing

• Dilute DMSO stocks into complete media to a final DMSO ≤0.1–0.5% v/v where possible. Pre-screen for cytotoxicity of vehicle conditions.
• Run concentration–response curves and evaluate with proper normalization and replicate design (technical and biological replicates).

4. Stability and adsorption checks

• Assess compound stability by LC–MS after 24–72 h at assay conditions. Use low-bind plastics and add 0.01–0.05% non-ionic detergent to mitigate nonspecific adsorption if signal loss is observed.

Note: Tailor the above to your specific assay SOPs and instrumentation.

Biological Roles

Item-specific biological targets or pathways for Venadaparib are not provided in the Product Data. The following notes outline how ligand-like small molecules are commonly used to explore biology; they are general considerations and not specific to this item.

• Use in discovery biology: Small molecules are employed as chemical probes to modulate protein function transiently and reversibly, enabling interrogation of signaling pathways, enzyme mechanisms, and cellular phenotypes.
• Assay contexts: Biochemical enzyme assays, receptor/ion-channel binding, and phenotypic cell assays (viability, reporter genes, imaging) can reveal on-target versus off-target effects when combined with counterscreens and genetic controls.
• Target deconvolution (general tools): Thermal proteome profiling, CETSA, affinity capture coupled to MS, and chemoproteomics can help identify binding partners for active ligands discovered in screens.
• ADME-Tox characterization (discovery stage): Microsomal stability, plasma protein binding, permeability (e.g., PAMPA/MDCK), and basic cytotoxicity profiling help contextualize observed biological effects.

Important limitations:

• No therapeutic or clinical claims are made. This product is for research use only.
• Without an item-specific structure and validated target annotations, any assignment of mechanism or pathway would be speculative; users should develop their own evidence base using appropriate controls and orthogonal assays.

Buffer Applications

This product is a small-molecule research compound and is not itself a buffering agent. Therefore, conventional buffer system selection (e.g., phosphate, HEPES, Tris) is not directly applicable to the compound as a reagent.

Practical guidance for using the compound in buffered systems (general):

• Stock preparation: Dissolve in a water-miscible organic solvent (commonly anhydrous DMSO). Filter if necessary (PTFE, 0.22 μm) to remove particulates.
• Dilution into buffer: Add the DMSO stock to the desired assay buffer (e.g., HEPES, PBS, or Tris-based) with vigorous mixing. Keep final DMSO ≤1–2% v/v to minimize effects on enzyme kinetics or cell membranes.
• Solubility aids: If precipitation occurs upon dilution, add small amounts of co-solvent, surfactant (e.g., 0.01–0.1% Tween-20), carrier protein (e.g., 0.1% BSA), or adjust ionic strength/pH as compatible with your assay.
• Adsorption control: For hydrophobic compounds, include a low level of non-ionic detergent or use low-binding plastics/glass to reduce surface losses, particularly in low-nanomolar assays.

Note: No pKa or ionization data are provided for this item, so buffer pH optimization must be determined empirically for your specific application.

Green Alternatives

While this product itself is a finished small molecule (not a solvent or bulk reagent), greener choices can be applied to how you handle, dissolve, and analyze it.

Greener handling strategies (general guidance):

• Prefer DMSO over DMF or NMP for stock solutions when feasible (lower chronic toxicity and better waste profile than DMF/NMP). Keep final DMSO in assays ≤1–2% v/v.
• For analytics and purification, consider water-rich mobile phases with MeCN rather than MeOH or halogenated solvents where chromatographic performance allows.
• Minimize single-use plastics by preparing master plates and using acoustic dispensing for miniaturized assays to reduce solvent consumption.

Example comparison (general, non-item-specific):

• DMSO vs DMF: DMSO typically offers comparable solvating power with a better EHS profile; DMF should be avoided unless necessary for solubility.
• MeCN vs CH2Cl2 for sample prep: MeCN offers lower persistence and better compatibility with aqueous systems; avoid chlorinated solvents unless justified.
• Supercritical CO2 or ethanol for cleaning/extraction steps can sometimes replace hexane/heptane; validate compatibility with your compound and equipment.

Waste reduction:

• Consolidate analytical runs, use short gradients, and pool fractions judiciously.
• Implement plate-based miniaturization (e.g., 384/1536-well formats) to significantly reduce per-experiment solvent use.

Note: These are process-level green choices; the intrinsic “greenness” of the compound itself is not being assessed here.

Pharmaceutical Uses

This product is supplied strictly for research use and is not intended for human or veterinary use. No pharmacopeial monograph or excipient role is provided in the Product Data.

Relevant discovery/development contexts (general, non-clinical):

• Reference standard: Can be used as an analytical reference in preclinical method development (e.g., LC–MS retention time, stability-indicating assays), subject to internal qualification.
• Screening control: May serve as a positive/negative control in biochemical or cell-based assays once its activity in your system is established experimentally.
• Formulation screening (in vitro): Early-stage solubility/compatibility studies with co-solvents, cyclodextrins, or polymeric carriers to support in vitro testing.

What is not covered here:

• No therapeutic indications, dosing, or clinical claims are made.
• No GMP status or clinical-grade certification is provided; the grade is Moligand™ for research applications only.

Documentation and compliance:

• Maintain SDS/CoA on file. If using as a reference substance, document fit-for-purpose qualification (identity, purity, stability) per your QA procedures.
• For any regulated work, ensure this material’s research-only status aligns with your project scope and is segregated from GMP inventories.

Physical Properties

Item-specific physicochemical properties are not provided in the Product Data. Where needed for method development, consult the CoA/SDS or verify experimentally.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point, boiling point, density, refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• Aqueous solubility, logP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.

General laboratory guidance (literature/common practice for small organic screening compounds; not item-specific specifications):

• Many drug-like small molecules are supplied as crystalline or amorphous solids with limited aqueous solubility; DMSO stocks (e.g., 10–50 mM) are commonly prepared for screening.
• Typical initial dissolution solvents include anhydrous DMSO, DMF, or ethanol; subsequent dilution into assay buffer is done while keeping the final co-solvent ≤1–2% v/v to maintain biological assay compatibility.
• If powder is hygroscopic or static-prone (unknown for this item), weigh rapidly in a dry atmosphere. Sonication and brief warming (≤37 °C) can aid dissolution, avoiding prolonged heating.

Practical verification tips:

• Determine actual solubility empirically via a quick serial-dilution and nephelometry/visual inspection to detect precipitation.
• If ionizable groups are suspected (structure not provided here), assess pH-dependent solubility (buffered pH 5–9) to optimize assay performance.

Note: Treat all values above as general guidance only. Do not construe them as product specifications.

Quality & Grades

• Supplied Grade/Purity: Moligand™ (as stated in Product Data).

What Moligand™ implies (general description of the collection; not an item-specific specification):

• Curated, ligand-like small molecules intended for screening, assay development, and SAR exploration.
• Emphasis on high chemical purity suitable for discovery workflows and orthogonal analytical confirmation (e.g., LC–MS, HPLC, NMR), although exact purity percentage and residual limits are not provided here.

Item-specific quality attributes:

• Purity percentage, residual solvent/metals, water/peroxide content, and chromatographic absorbance profiles: Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers or form: Not specified for this item; refer to CoA/Spec Sheet.

Best practices for quality assurance in your lab:

• Upon receipt, verify identity and purity by at least one orthogonal method (e.g., LC–MS with accurate mass and UV trace). Archive the vendor CoA and your in-house data in your ELN/LIMS.
• If using across multiple campaigns, prepare single-use aliquots to minimize freeze–thaw and adventitious degradation.
• Track cumulative time at ambient temperature during handling; maintain a cold chain consistent with the Storage Conditions to preserve integrity.

Note: This product is for research use only, not for diagnostic or clinical applications.

Reaction & Applications

This product is provided as a finished small-molecule research compound rather than a synthetic reagent. Consequently, its primary applications are in discovery and analytical workflows rather than as a stoichiometric reactant.

Research and screening uses (general guidance applicable to Moligand compounds):

• Biochemical and biophysical assays: Evaluate target engagement by DSF/TSA, MST, SPR/BLI, ITC, or enzymatic inhibition/activation assays. Optimize DMSO content and include appropriate vehicle controls.
• Cell-based assays: Establish concentration–response curves (e.g., 10-point, 1:3 or 1:2 serial dilutions) to probe pathway modulation. Confirm on-target effects with orthogonal readouts and counterscreens.
• Structural biology: Use for co-crystallization or crystal soaking to map binding pockets; in cryo-EM, incubate with protein before grid preparation where applicable.
• Analytical reference: Serve as a spike/recovery standard for LC–MS method development, retention-time locking, and stability-indicating assays.

Practical tips:

• Prepare concentrated, anhydrous DMSO stocks (e.g., 10–20 mM), aliquot, and freeze at −80 °C. Minimize freeze–thaw cycles.
• Confirm identity/purity after any prolonged storage using LC–MS or HPLC.
• When interpreting bioassay data, run detergent controls to rule out colloidal aggregation; include redox and fluorescence interference controls as warranted.

Note: No manufacturer-specific application notes were provided for this item; the above constitutes general, non-item-specific laboratory guidance.

Reaction Conditions

This item is not supplied for use as a reagent in synthetic reactions, and no item-specific reaction conditions are provided. If you intend to evaluate it in chemical biology or analytical workflows, consider the following general, non-item-specific conditions:

• Stock solutions: Prepare in anhydrous DMSO at 10–20 mM. Vortex and, if needed, sonicate briefly. Avoid prolonged heating; limit to ≤37 °C.
• Assay dilutions: Add to aqueous buffers with vigorous mixing; maintain final co-solvent at ≤1–2% v/v. Confirm absence of precipitation by visual/turbidity checks.
• Stability checks: Run short LC–MS stability time courses (e.g., 0, 4, 24, 72 h at room temperature and 4 °C in buffer with 1% DMSO) to ensure integrity under your assay conditions.
• Light/oxidation: If the structure contains light- or air-sensitive motifs (unknown here), protect from light and exclude air where practical. Use amber vials and inert gas overlays when in doubt.

Expected performance metrics such as reaction yields, rate constants, or catalytic conditions are not applicable to this finished compound. For any transformation or derivatization you plan to attempt, obtain the structure from the CoA and design conditions specific to its functional groups.

Safety & Handling

Hazard and classification information is not specified in the Product Data. Always consult the product SDS for authoritative, up-to-date safety information before use.

• GHS classification, signal word, hazard statements (H-codes), and pictograms: Not specified for this item; refer to SDS.
• Intended use: For research use only.

General laboratory safety guidance for small-molecule organic compounds (non-item-specific):

• PPE: Wear lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Handle powders in a fume hood to minimize inhalation/dermal exposure.
• Avoid generating dust/aerosols. Prevent contact with skin and eyes. Wash thoroughly after handling.
• Incompatibilities: Until specific data are available, segregate from strong oxidizers and strong acids/bases. Avoid open flames and ignition sources when using organic solvents.
• First aid (overview): In case of skin contact, wash with soap and water. For eye contact, rinse cautiously with water for several minutes and seek medical attention. If inhaled, move to fresh air; if ingested, seek medical attention. Provide the SDS to responders.
• Spill response: Absorb small spills with inert material (vermiculite), collect in appropriate waste, and ventilate the area. For powders, avoid dry sweeping; dampen to reduce dust or use a HEPA vacuum rated for laboratory use.
• Waste: Dispose of in accordance with institutional and local regulations for organic chemical waste.

Storage note: See Storage & Reconstitution tab for item-specific conditions.

Solvent Selection

Because item-specific solubility data are not provided, choose solvents using general best practices for small organic ligands used in screening.

Primary choices (general guidance):

• DMSO (anhydrous): Common first-line solvent for preparing concentrated stocks (e.g., 10–50 mM), excellent compatibility with HTS and biochemical assays at ≤1–2% v/v final.
• DMF: Useful when DMSO solubility is insufficient; limit final assay concentration due to cytotoxicity concerns.
• Ethanol or isopropanol: Sometimes viable for less polar molecules; evaporability can be advantageous for surface-coating or crystallography soaks.

Aqueous systems:

• Direct water or buffer dissolution is often limited for hydrophobic ligands; instead, prepare a DMSO stock and dilute into buffer with vigorous mixing. Include carrier proteins or solubilizing excipients (e.g., 0.01–0.1% Tween-20, 0.1% BSA) when appropriate for the bioassay.

Selection tips:

• Screen rapid mini-solubility panels (DMSO, DMF, EtOH, MeCN) at room temperature and 37 °C to identify the most practical vehicle.
• Monitor for precipitation upon dilution using light scattering or a simple plate-based turbidity check.

Comparison snapshot (general, non-item-specific):

• DMSO: highest solvating power; hygroscopic; excellent for storage stocks.
• MeCN: volatile, good for analytics; limited for high-concentration stocks.
• EtOH/IPA: good for coatings, may affect biological membranes at higher percentages.

Always validate solvent compatibility with your specific assay or reaction system.

Storage & Reconstitution

Item-specific storage conditions from Product Data:

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

General handling and reconstitution guidance (non-item-specific):

• Upon receipt: Inspect the package condition and verify that the cold chain was maintained. Record lot number and freeze the material promptly at −80 °C.
• Equilibration: Before opening, allow the sealed vial to warm to room temperature in a desiccator to prevent moisture condensation.
• Reconstitution: Dissolve the material in anhydrous DMSO to prepare a concentrated stock (e.g., 10–20 mM). Vortex and, if needed, sonicate briefly. Avoid prolonged heating; limit to ≤37 °C.
• Aliquoting: Dispense single-use aliquots into low-bind tubes or assay-ready plates. Flush headspace with inert gas (e.g., nitrogen or argon) if long-term storage is anticipated.
• Storage of solutions: Store DMSO stocks at −80 °C, protected from light. Minimize freeze–thaw cycles; thaw on ice or at room temperature, then immediately return unused aliquots to −80 °C.
• Stability monitoring: Periodically confirm integrity by LC–MS/HPLC, especially after multiple months of storage or any temperature excursions.

Unspecified parameters:

• Appearance, water content, residual solvents, and stabilizers: Not specified for this item; refer to CoA/Spec Sheet.

Note: For research use only; follow your institution’s chemical hygiene plan and SDS for detailed handling instructions.

Structure & Identity

Brief overview: This product is supplied as a small-molecule research compound within the Moligand collection. Item-specific structural identifiers are limited in the Product Data; consult the CoA for definitive structure fields.

• Product name: Venadaparib (SKU: V1496599)
• CAS: 1681017-83-3 (catalog identifier)
• PubChem CID: 117955898 (literature identifier)
• 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, literature/context):

• The suffix “-parib” is commonly used in the literature for members of a class of DNA-repair–related enzyme ligands. However, the exact scaffold, ring system, and functional groups for Venadaparib are not specified in the provided data.
• Without an item-specific SMILES or InChIKey, detailed description of ring systems, heteroatoms, and stereochemistry cannot be authoritatively provided here. Please verify against the CoA or a trusted structure database using the CAS or CID above.

How to reference in your lab notebook:

• Record both CAS (1681017-83-3) and PubChem CID (117955898) alongside the supplier SKU (V1496599).
• Attach or link the item’s CoA/Spec Sheet to capture the definitive molecular identifiers (SMILES, InChI, formula, MW) used in your LIMS or ELN.

Synthetic Utility

Venadaparib is offered as a finished small-molecule research compound, not primarily as a synthetic building block. Without an item-specific structure, discussion of functional-group reactivity would be speculative. Accordingly:

• Building block use: Not typically applicable; no functional handles or protecting groups are specified in the Product Data.
• Reference material: The material can support analytical method validation (e.g., calibration, recovery studies) and stability investigations as part of discovery workflows.
• Benchmarking: If the compound has known activity in your internal assays, it can function as a comparator for SAR assessment of analogs.

General notes for similar small molecules (non-item-specific):

• If structure becomes available (via CoA), standard transformations (e.g., amide couplings, SNAr, Suzuki couplings) may or may not be feasible depending on substituents; however, such synthetic manipulations would create different entities than the supplied product and require re-characterization.
• For bioconjugation or immobilization (e.g., for target pull-downs), determine whether the scaffold tolerates linker installation at solvent-exposed positions; do not assume feasibility without structural knowledge and binding-site mapping.

Conclusion: Treat this product as a probe/ligand candidate or reference standard rather than a modular synthon, unless and until detailed structural data confirm suitable reactive handles.

Target Specificity

No target or specificity data are provided for this item in the Product Data.

• Target/Pathway: Not specified for this item; refer to CoA/Spec Sheet or internal assay determinations.
• Species selectivity: Not specified for this item; refer to CoA/Spec Sheet.
• Assay-validated activity: Not specified for this item; refer to CoA/Spec Sheet.

Guidance for users establishing specificity (general):

• Employ orthogonal assays (biochemical, biophysical, cellular) to confirm on-target engagement and rule out assay interference (fluorescence, redox cycling, colloidal aggregation).
• Use counterscreens against close homologs and unrelated enzymes/receptors to profile selectivity.
• Consider CETSA/TPP or pull-down/MS chemoproteomics for unbiased target identification if the primary target is unknown.