HA-100 - Moligand™, 10 mM in DMSO , CAS No.84468-24-6

CAS: 84468-24-6 Cat. No.: H1493262 Formula: C₁₃H₁₅N₃O₂S Molecular Weight: 277.34 EC Number: 635-920-7

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

HA-100 is a potent protein kinase inhibitor, with IC 50 s of 4 μM, 8 μM, 12 μM and 240 μM for cGMP-dependent protein kinase ( PKG ) , cAMP-dependent protein kinase ( PKA ) , protein kinase C ( PKC ) and MLC-kinase , respectively. HA-100 also used as a ROCK inhibitor .

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™

Action Type

INHIBITOR

Names and Identifiers

• Isomeric SMILES: C1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3
• Molecular Weight: 277.34
• Reaxy-Rn: 4263708
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4263708&ln=

Application Protocols

No validated application protocols are provided in the Product Data for this specific compound.

• Item-specific:

  • Tested applications, recommended dilutions, positive controls: Not specified for this item; refer to CoA/Spec Sheet.

• General small-molecule screening protocol outline (research use only):

  • Stock solution: Prepare 10–50 mM in anhydrous DMSO; verify clarity and store as single-use aliquots at −80 °C.
  • Plate setup: Perform serial dilutions to yield 8–12 concentrations for CRCs; maintain constant DMSO across wells.
  • Assay execution: Incubate under target-appropriate conditions (temperature, time, cofactors). Include vehicle and known reference controls if available.
  • Readout and QC: Monitor for edge effects, signal-to-background, and Z′ factor; apply counterscreens to detect assay interference or nonspecific effects.
  • Data analysis: Fit curves with appropriate models (e.g., 4PL); report IC50/EC50 with confidence intervals and replicate statistics.

• Documentation: Capture plate maps, raw data, and environmental conditions (humidity, temperature) for reproducibility.

Biological Roles

Item-specific biological target(s), pathways, and mechanism of action are not provided in the Product Data for HA-100.

• Item-specific:

  • Target specificity, mode of action, and bioactivity metrics (e.g., IC50/Ki) are Not specified for this item; refer to CoA/Spec Sheet and primary literature linked to CAS 84468-24-6 or PubChem CID 3545.

• General considerations for small-molecule ligands (research use only):

  • Potential roles include acting as an enzyme inhibitor/activator, receptor ligand, ion-channel modulator, transporter substrate/inhibitor, or signaling pathway probe.
  • Off-target profiling is recommended in early studies to identify promiscuity or interference.
  • Assess ADME-relevant properties (solubility, stability in buffer/serum, microsomal stability) for in vitro experiment planning.

• Practical recommendations:

  • Confirm batch identity and purity prior to biological evaluation (LC–MS, NMR).
  • Evaluate assay interference potential (fluorescence, absorbance, redox cycling) via appropriate counterscreens.
  • Start with broad concentration ranges to capture full concentration–response curves, then refine around the potency window.

• Compliance note:

  • This product is for research use only and not for human or veterinary use. No clinical or diagnostic claims are made or implied.

Buffer Applications

This product is a small-molecule ligand, not a buffering agent. As such, conventional buffer-making guidance (pKa, buffering range, capacity) does not apply directly.

• Practical notes for use in buffers (general):

  • Prepare concentrated stocks in DMSO and dilute into assay buffers (PBS, HBSS, HEPES-, or Tris-based buffers) to the desired working concentration.
  • Maintain constant final DMSO across control and treated samples (typical 0.1–1.0% v/v) to avoid solvent artifacts.
  • If precipitation occurs upon dilution, consider gentle warming, slower titration into buffer, or adding a minimal percentage of a co-solvent compatible with your biological system.

• Item-specific buffer properties:

  • Not specified for this item; refer to CoA/Spec Sheet for any pH-stability notes if available.

Green Alternatives

Because this item is a discrete screening ligand (not a solvent or bulk reagent), the concept of a “green alternative” pertains mainly to how it is handled and formulated in the lab rather than substituting the compound itself.

• Greener handling strategies (general):

  • Minimize DMSO volumes and prepare only the required aliquots to reduce waste.
  • Use micro-aliquoting in low-bind, recyclable polypropylene where compatible with your EHS policies.
  • Favor aqueous assay buffers with ≤0.5% DMSO when biological tolerance allows.
  • Replace chlorinated solvents in any associated analytical workflows (e.g., extraction, cleanup) with MeCN, EtOAc, or 2-MeTHF when suitable.

• Example solvent comparison for analytical steps (general; not item-specific specs):

  • Acetonitrile vs. Dichloromethane: Similar extraction utility for many organics; MeCN has better safety/green profile and is fully miscible with water.
  • 2-MeTHF vs. THF: 2-MeTHF is bio-derived and less miscible with water, enabling easier workups; however, check compound solubility.

• Waste minimization:

  • Consolidate organic waste streams and employ high-throughput plate washing to reduce solvent use in screening campaigns.

• Note:

  • Do not alter assay solvents if it compromises data quality or compound stability; validate any change before scale-up experiments.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation use is provided for this product.

• Item-specific:

  • Pharmaceutical/clinical uses: Not applicable; this product is for research use only.
  • Regulatory listings (e.g., USP/EP monographs): Not specified for this item; refer to CoA/Spec Sheet.

• General laboratory formulation context (research only):

  • For preclinical in vitro studies, compounds are commonly dosed from DMSO stocks into aqueous media.
  • For non-clinical in vivo method development (if permitted by your institution), vehicle optimization may involve pH adjustment, cyclodextrins, or surfactants; ensure appropriate ethical and regulatory approvals and confirm compound suitability.

• Documentation:

  • Maintain thorough records of vehicle composition, dose solutions, and stability observations. Avoid extrapolating to clinical contexts.

Physical Properties

Item-specific values are not provided in the Product Data. For experimental and literature values, consult the CoA/SDS or trusted databases.

• Item-specific (from Product Data):

  • Appearance: 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.

• Typical data to obtain or confirm (literature/computed — not item specifications):

  • Melting point (if solid) or boiling point (if liquid)
  • Density (solid or oil), refractive index (if liquid)
  • Aqueous and organic solubility profile; DMSO solubility for screening stock prep
  • logP/logD and pKa values (if ionizable)
  • UV–Vis absorbance features for plate-based assay interference checks

• Practical guidance (general):

  • For small-molecule screening ligands, 10–50 mM stock solutions in anhydrous DMSO are common; vortex and warm gently (≤40 °C) to aid dissolution.
  • Filter through 0.22 µm PTFE if particulate persists (avoid adsorption-prone membranes for hydrophobic compounds).
  • Record exact solvent batch, concentration, and preparation date for assay traceability.

• Important caveat:

  • Do not treat the above as specifications for this item. Where a numerical value is required for your work, use experimentally measured numbers or those reported in the CoA for this specific batch.

Quality & Grades

• Item-specific (from Product Data):

  • Grade: Moligand™ (Aladdin screening-ligand grade)

• What Moligand™ typically signifies (general explanation; not item-specific specs):

  • Intended for research screening and mechanistic studies (not for human or veterinary use).
  • Identity confirmation by orthogonal analytical methods (e.g., LC–MS and NMR). Exact tests and limits are batch-dependent.
  • Purity suitable for biochemical and cell-based assays; detailed purity percent, residual solvent, water, and elemental limits are Not specified for this item; refer to CoA/Spec Sheet.
  • Packaged and shipped under low-temperature conditions to preserve integrity of sensitive chemotypes.

• Implications for experimental work:

  • For HTS or target-validation work, record batch/lot and attach the CoA to your ELN for traceability.
  • If ultra-low UV background, metal content, or specific counter-ion form is critical, verify on the CoA or request additional QC documentation.

• Comparison to other common grades (general):

  • Analytical/AR grade: Focused on inorganic contaminants; not necessarily optimized for bioassays.
  • HPLC grade solvents/reagents: Low UV-absorbance solvents for chromatography; not directly comparable to small-molecule ligand grading.
  • Moligand™: Tailored for biological screening compatibility, handling, and stability rather than synthetic reagent specifications.

Reaction & Applications

This product is positioned as a small-molecule screening ligand rather than a synthetic reagent.

• Applicability to chemical reactions:

  • Not typically used as a solvent, catalyst, or stoichiometric reagent in preparative synthesis.
  • Lacks item-specific functional group information needed to recommend named reactions or transformations.

• Relevant applications (research use only):

  • Biochemical or cell-based screening as a probe/ligand candidate.
  • Target-engagement or SAR studies when combined with orthogonal analogs (if available in your library).
  • Reference compound for assay development and control experiments, pending confirmation of identity and purity.

• Practical notes for assay use (general):

  • Prepare concentrated DMSO stocks (e.g., 10 mM) and perform serial dilutions to generate concentration–response curves.
  • Verify absence of nonspecific assay interference (e.g., aggregation, fluorescence/absorbance overlap) using counterscreens such as detergent-containing assays or redox-interference panels.
  • Include vehicle controls matching final DMSO percentage in all wells.

• Documentation:

  • Record preparation conditions, instrument calibration for readouts, and plate map metadata for reproducibility.

Reaction Conditions

Not applicable. The item is not positioned as a reagent or catalyst, and no structural/functional information is provided to support specific reaction conditions.

• If chemical modification is pursued (general):

  • Select solvents and conditions based on confirmed functional groups (post-structure verification).
  • Pilot reactions on sub-milligram to milligram scale; monitor by LC–MS.
  • Control moisture/oxygen as appropriate for sensitive motifs; use inert atmosphere when indicated by the chemistry.

• Assay preparation conditions (more relevant):

  • Stock preparation: Typically 10–50 mM in anhydrous DMSO; filter if needed.
  • Working solutions: Dilute into assay buffer to achieve intended final concentration and constant DMSO percentage across controls and treatments.
  • Stability check: Reassess potency after multiple freeze–thaw cycles; prefer single-use aliquots to maintain consistency.

Safety & Handling

Safety data specific to this item are not provided in the listing and may vary with salt form and impurity profile. Always consult the item’s SDS for authoritative guidance.

• Item-specific (from Product Data):

  • Storage: Store at −80 °C.
  • Shipping: Dry ice packs + cold packs.
  • GHS classification, signal word, pictograms, H-statements: Not specified for this item; refer to SDS.

• General laboratory precautions for small-molecule research ligands:

  • PPE: Lab coat, nitrile gloves, splash goggles; handle powders/solid particulates in a fume hood.
  • Avoid inhalation and skin contact; prevent ingestion. Wash thoroughly after handling.
  • Use closed containers; minimize repeated freeze–thaw of assay stocks to limit degradation.
  • Avoid aerosols and dust formation; weigh with antistatic tools.

• Incompatibilities and stability (general):

  • Keep away from strong oxidizers and strong acids/bases unless compatibility is known.
  • Protect from light and moisture until assay stocks are prepared; many ligands are light/air sensitive to varying degrees.

• First-aid overview (general):

  • Skin/eye contact: Rinse with water for ≥15 minutes; remove contaminated clothing; seek medical attention if irritation persists.
  • Inhalation: Move to fresh air; seek medical attention if symptoms occur.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.

• Waste handling:

  • Collect in organic solid or halogenated/non-halogenated solvent waste according to your EHS program and local regulations.

Solvent Selection

Because detailed solubility data for this specific item are not provided, choose solvents based on common best-practices for small-molecule screening compounds.

• Item-specific:

  • No solubility or pKa/logP data are provided. Treat the compound as an unknown with respect to ionization and lipophilicity until confirmed experimentally or from CoA/literature.

• General guidance for screening ligands:

  • Primary stock solvent: Anhydrous DMSO is the default for preparing 10–50 mM assay stocks.
  • Aqueous work: Dilute DMSO stocks into assay buffer (e.g., HBSS, PBS, Tris-based) to final DMSO 0.1–1.0% v/v, checking for precipitation.
  • Cosolvents: Where precipitation occurs, consider small percentages of ethanol, methanol, or surfactants compatible with the assay (e.g., 0.01–0.05% Tween 20), subject to biological tolerance.
  • pH adjustment: If the compound is ionizable, modest buffer pH shifts toward predicted pKa may improve solubility; verify compound stability vs. pH.

• Practical tips:

  • Warm gently (≤40 °C) and vortex/sonicate to aid dissolution; avoid prolonged heating.
  • Use amber vials to limit photolysis if the chromophore is unknown.
  • Perform a solubility spot test in relevant media before committing precious samples to large assays.

• Quick comparison (general):

  • DMSO: Highest success rate for diverse chemotypes; minimal volatility; common in HTS.
  • DMF/MeCN: Secondary options for analytical sample prep; less favored for biological assays due to cytotoxicity or volatility.

Storage & Reconstitution

• Item-specific (from Product Data):

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

• Reconstitution (general best-practice for screening ligands):

  • Solvent: Use anhydrous DMSO for primary stocks unless the CoA specifies an alternative or salt form requiring aqueous handling.
  • Concentration: Prepare 10–50 mM stocks based on intended assay range and solubility; record exact concentration.
  • Technique: Warm gently (≤40 °C), vortex, and, if necessary, brief sonication to ensure complete dissolution; avoid prolonged heating.
  • Filtration: If particulates persist, filter through 0.22 µm PTFE syringe filter.

• Aliquoting and stability:

  • Aliquot into single-use, low-bind microtubes to avoid repeated freeze–thaw cycles.
  • Store aliquots at −80 °C in amber vials to limit photodegradation; minimize headspace to reduce oxidative stress.
  • Working solutions in buffer should be prepared fresh; if storage is necessary, validate stability at 2–8 °C or on ice for the assay duration.

• Documentation and specifications:

  • Appearance, exact solubility, and stability limits are Not specified for this item; refer to CoA/Spec Sheet.
  • For long-term projects, periodically re-check integrity by LC–MS/UPLC and compare with initial profiles.

• Research use note: For research use only; not for human or veterinary use.

Structure & Identity

Brief item overview: HA-100 (SKU H1493262) is supplied as a Moligand-grade small-molecule screening ligand in Aladdin’s compound library portfolio.

• Item-specific (from Product Data):

  • CAS: 84468-24-6
  • PubChem CID: 3545
  • Grade: Moligand™ (screening ligand)
  • 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 note):

  • Detailed 2D structure, ring systems, stereochemistry, and functional group annotation are not provided in the listing. Consult the item’s CoA/SDS or authoritative databases (e.g., PubChem CID 3545) for definitive structural representation and identifiers.

• How to reference structure in your lab records:

  • Use CAS (84468-24-6) and SKU (H1493262) as primary cross-references.
  • Attach the CoA/SDS and a database printout (PubChem CID 3545) to your ELN entry for exact structural depiction and canonical SMILES.

• Identity verification best-practices (general):

  • Spot-check by LC–MS and 1H NMR against literature spectra where available.
  • Confirm salt form/solvate state (if any) before preparing assay stocks.
  • Verify stereochemical integrity if the bioactivity is stereochemistry-dependent.

Synthetic Utility

This product is offered as a screening ligand, not as a synthetic building block, and the Product Data provide no functional group information to support synthetic planning.

• Applicability to synthesis:

  • Not typically employed as a reagent or intermediate in standard synthetic sequences.
  • Without structural details (SMILES/InChIKey, functional groups), proposing named reactions or derivatizations would be speculative.

• If derivatization is intended (general guidance):

  • Obtain the full structure (e.g., from PubChem CID 3545) and evaluate functional groups for compatibility with planned transformations.
  • Confirm stability under planned conditions (acid/base, redox, heat, light) via small-scale tests before committing material.
  • Track stereochemistry and regiochemistry carefully if bioactivity is to be retained after modification.

• Recommendation:

  • For SAR work, consider procuring structurally related analogs or a focused sublibrary to explore substituent effects systematically.

Target Specificity

Item-specific biological target data are not provided.

• Item-specific:

  • Target, pathway, species selectivity, epitope/clone/isotype (if applicable): Not specified for this item; refer to CoA/Spec Sheet.

• Guidance for users (general):

  • Consult primary literature linked to CAS 84468-24-6 or PubChem CID 3545 for any reported targets, then confirm in-house via orthogonal assays (binding, functional, and counterscreens).
  • Document the assay context (cell line, enzyme prep, cofactors) to ensure that observed selectivity translates across systems.