HA130 - Moligand™, 10 mM in DMSO , CAS No.1229652-21-4

CAS: 1229652-21-4 Cat. No.: H1498845 분자식: C₂₄H₁₉BFNO₅S 분자량: 463.29

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

HA130 is a selective autotaxin (ATX) inhibitor with an IC 50 of 28 nM.

Specifications

사양 및 순도

Moligand™, 10 mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

등급

Moligand™

작업 유형

INHIBITOR

이름과 식별자

이성체 SMILES

B(C1=CC(=CC=C1)COC2=CC=C(C=C2)/C=C\3/C(=O)N(C(=O)S3)CC4=CC=C(C=C4)F)(O)O

분자량

463.29

Reaxy-Rn

20587714

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20587714&ln=

Application Protocols

No lot-specific, validated protocols are provided for this item. The following is general guidance for deploying small molecules in screening assays; adapt to your target and readout.

General small-molecule handling (not item-specific):

• Stock preparation: Dissolve in anhydrous DMSO to a convenient concentration (e.g., 10–50 mM). Sonication or gentle warming may aid dissolution; avoid prolonged heating. Record exact concentration by gravimetry or by UV if chromophore is known.
• Aliquoting: Dispense single-use aliquots (e.g., 10–50 µL) in low-bind tubes or plates. Store at −80°C. Minimize headspace and freeze–thaw cycles.
• Working solutions: Prepare serial dilutions in DMSO, then back-dilute into assay buffer to achieve final organic content typically ≤0.5% v/v (confirm tolerance). Include matched vehicle controls.
• Plate handling: Equilibrate plates to room temperature before dosing to prevent condensation. For acoustic or pintool transfer, verify delivery accuracy and compound homogeneity.
• Data quality controls: Include positive/negative controls, Z′ determination, and replicate wells. Check for precipitation/aggregation (visual inspection, nephelometry) at working concentrations.

Documentation: Capture lot number, storage history, and preparation details in ELN/LIMS. For GLP-like reproducibility, append the lot-specific CoA and any in-house characterization (LC–MS traces, stability notes).

Biological Roles

Item-specific biological target(s), pathway engagement, and mechanism of action for HA130 are not provided in the current product data.

General considerations for small-molecule library members (not item-specific):

• Such compounds are used as chemical probes or hits/leads during screening to interrogate biochemical pathways, modulate protein function, or perturb cellular phenotypes under controlled laboratory conditions.
• Follow-up experiments typically include target deconvolution (e.g., chemoproteomics, CRISPR-based modifier screens), selectivity profiling against homologous protein families, and cellular mechanism-of-action studies.
• For any use as a tool compound in cells, characterize cytotoxicity and non-specific effects (e.g., membrane perturbation, redox activity, fluorescence interference) across relevant dose ranges.

No medical, diagnostic, or therapeutic uses are claimed or supported. For research use only, as stated in the product data.

Buffer Applications

This product is a small-molecule screening ligand and is not a buffer component. As such, classical buffer-system formulation guidance (pKa, buffering range, capacity) does not apply.

Practical notes for assay buffers (general, not item-specific):

• Prepare a concentrated organic stock (commonly in DMSO) and dilute into assay buffer with rapid mixing to avoid precipitation. Maintain consistent final co-solvent content across controls and treated samples.
• Typical biochemical assay buffers (examples) include HEPES, Tris, or phosphate systems in the pH 6.8–8.0 range; the optimal buffer depends on the biological target, not on this compound.
• To mitigate aggregation or adsorption, consider adding 0.01–0.05% nonionic surfactant if compatible with the assay.

Always validate solubility and stability of the dosing solution in the chosen buffer prior to running full experiments.

Green Alternatives

Green chemistry considerations are most relevant to the choice of solvents and consumables in screening workflows, since HA130 is used as a bioactive library compound rather than as a bulk reagent.

• Prefer greener co-solvents when compatible: Ethanol or isopropanol can substitute for DMSO in some assay formats, though solubility and assay tolerance must be verified. Tradeoff: reduced solvating power versus improved environmental, health, and safety (EHS) profile.
• Minimize solvent volumes and maximize plate efficiency: Use low-dead-volume reservoirs, acoustic dispensing, or pintool transfer to reduce DMSO usage and plastic waste.
• Aqueous buffers: Where solubility allows, move to predominantly aqueous dosing solutions with ≤0.1% organic co-solvent to lessen VOC emissions.
• Energy and cold-chain: Consolidate shipments and leverage validated −80°C storage to avoid repeated courier legs. Plan batching of assays to minimize freeze–thaw cycles and associated waste.

Illustrative comparison (general, not item-specific):

• DMSO: Benchmark solvency; higher EHS burden than bio-based alcohols; good chemical stability.
• Ethanol (bio-ethanol): Renewable, lower toxicity; volatility simplifies solvent recovery; may limit solubility.
• Isopropanol: Similar to ethanol with slightly different solvency; commonly tolerated in biochemical assays at low percentages.

Always confirm that greener substitutions do not compromise data quality (solubility, recovery, signal-to-noise, and target integrity).

Pharmaceutical Uses

No pharmaceutical or clinical uses are claimed for this product. It is supplied strictly for research use only.

Context for formulation scientists (general, not item-specific):

• If HA130 is used as a discovery-stage tool, pre-formulation studies may evaluate solubility in biorelevant media, stability in simulated gastric/intestinal fluids, and compatibility with common excipients for in vivo research. Such studies are outside the scope of this catalog listing and require structure-specific data from the CoA.
• There is no pharmacopeial monograph or excipient designation provided for this item.

Any translational or preclinical development work must be supported by full structural disclosure, comprehensive analytical characterization, and appropriate regulatory oversight—none of which are included or implied here.

Physical Properties

Item-specific physical constants are not included in the current product data package.

• Appearance/State: 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.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• pKa/logP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

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

• Small-molecule screening ligands are commonly prepared as concentrated stocks in anhydrous DMSO (e.g., 10–50 mM) and then diluted into assay buffers. Actual solubility and stability vary by structure and must be confirmed experimentally.
• If solid, perform a small-scale solubility screen across DMSO, DMF, ethanol, isopropanol, and aqueous buffer with 0.1–1% DMSO or surfactant (e.g., 0.01% Tween-20) as appropriate for the assay.
• Assess stability by LC/UV or LC–MS after storage and after several freeze–thaw cycles to inform handling.

Always prioritize the CoA/Spec Sheet for definitive values and consult the SDS for safe handling during characterization.

Quality and Grades

• Grade/Purity designation: Moligand™ (product-specific)

What Moligand™ typically implies (general description; not a specification):

• Intended for discovery research as part of small-molecule/compound libraries (e.g., HTS, virtual screening follow-up, orthogonal assays, and SAR exploration).
• Emphasis on confirmed identity and suitability for screening assays, commonly supported by analytical data such as LC/UV and/or MS. Exact acceptance criteria (e.g., purity %, water content, residual solvents) are not stated here and should be verified on the CoA.
• Packaging may be optimized for plate-based workflows and for preparation of DMSO stocks. Stabilizers, if any, would be disclosed on the CoA/SDS; none are specified in this listing.

What is specific to this item:

• SKU H1498845, stored at −80°C and shipped on dry ice plus cold packs to preserve integrity.
• No item-specific specifications (purity %, water, metals, residual solvents, UV cutoff) are provided in this listing.

Recommendations for users:

• Request and retain the lot-specific CoA/Spec Sheet for your records (QA audits, regulatory documentation for GLP-like research, and data reproducibility).
• On receipt, perform an incoming QC check aligned to your application: quick-look LC–MS/LC–UV, confirm retention time and mass, and verify solution stability in your intended solvent system.
• If your workflow is sensitive to UV background or fluorescence, obtain spectral data or run a blank correction with your assay readout.

Reaction and Applications

This product is supplied as a small-molecule screening compound rather than a synthetic reagent. Consequently, classical synthetic reaction applications (e.g., as reagent, catalyst, or solvent) are not typically applicable.

Research application context (general for library ligands):

• High-throughput and medium-throughput biochemical or biophysical assays (e.g., enzyme inhibition, binding assays) following preparation of DMSO stocks and serial dilutions.
• Cell-based phenotypic screening to generate preliminary structure–activity relationships (SAR) and prioritize targets.
• Orthogonal assay confirmation (e.g., enzymatic vs. thermal shift vs. ligand displacement) to mitigate readout-specific artifacts.
• Profiling for selectivity and off-target risks using counter-screens, aggregation controls (e.g., 0.01–0.05% nonionic detergent where compatible), and redox/fluorescence interference panels.

Practical considerations (general):

• Validate compound integrity by LC–MS prior to hit triage.
• Assess colloidal aggregation using detergent sensitivity or DLS; confirm activity over a range of assay protein concentrations.
• Control for PAINS/interference motifs if the structure is available; employ orthogonal detection methods (e.g., fluorescence-independent assays) when feasible.

For any synthetic derivatization or probe development based on HA130, request structural disclosure and analytical data to guide route planning and IP due diligence.

Reaction Conditions

Not applicable. HA130 is not supplied as a reagent or catalyst, and no synthetic transformation conditions are associated with its use in the context of this product listing.

General research context (not item-specific):

• For assay deployment, typical conditions relate to biological protocols (e.g., incubation time, temperature, buffer composition) rather than chemical reaction parameters. Optimize these experimentally based on the biological target and readout.

If you require synthetic procedures involving HA130 (e.g., for analog generation), request structural disclosure and literature references, and conduct route scouting under standard organic chemistry practice.

Safety and Handling

Safety data provided with this listing are incomplete. Treat HA130 as a research-use-only small molecule and consult the SDS for authoritative guidance.

• 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 precautions (good practice):

• PPE: Wear lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Use in a fume hood to avoid inhalation of dusts/aerosols.
• Avoid exposure: Prevent skin/eye contact and inhalation. Wash thoroughly after handling. Do not ingest.
• Incompatibilities: Until specific chemistry is known, avoid strong oxidizers and strong acids/bases. Segregate from reactive chemicals.
• Thermal/light sensitivity: Unknown for this item; protect from light and heat as a precaution.
• Cryogenic storage handling: Product is stored at −80°C; warm only enough to retrieve aliquots. Minimize freeze–thaw cycles.
• Spills: Absorb with inert material (e.g., vermiculite), collect for disposal as hazardous chemical waste. Decontaminate area with suitable solvent/detergent while observing compatibility.
• First aid (overview; follow SDS/medical advice): Inhalation—move to fresh air; Skin—wash with soap and water; Eyes—rinse with water for at least 15 minutes; Ingestion—rinse mouth, seek medical attention.

Waste disposal: Dispose in accordance with institutional, local, and national regulations for organic laboratory chemicals. Label waste streams appropriately (DMSO solutions, halogenated/non‑halogenated organic waste).

Always defer to the current SDS for definitive hazard classification and response measures.

Solvent Selection

Because no structure/solubility data are specified for HA130, select solvents empirically while following best practices for small-molecule screening compounds.

General solvent strategy (not item-specific):

• Primary stock solvent: Anhydrous DMSO is the default for discovery compounds due to broad solvating power and assay compatibility up to 0.1–1% v/v in many biochemical/cellular assays.
• Secondary options: DMF (strong polar aprotic), ethanol or isopropanol (less polar, greener, volatile), or acetonitrile. Validate assay tolerance for each.
• Aqueous use: Prepare concentrated organic stock and dilute into buffer with vigorous mixing to avoid precipitation. Consider co-solvent (0.1–1% DMSO) or surfactant (e.g., 0.01% Tween-20) where compatible.
• pH effects: If ionizable, solubility may improve by adjusting buffer pH. Without pKa data for this item, evaluate solubility across pH 5.5–8.0 for biochemical assays.

Practical tips:

• Perform a mini solubility/stability screen at working concentrations (e.g., 1–50 µM in assay buffer) and visualize by nephelometry or UV/vis baseline scatter.
• Filter 0.2 µm if particulate forms and assay allows; otherwise, centrifuge before dosing to plates.
• Track final co-solvent percentage rigorously; include vehicle controls matching the highest DMSO content.

Comparison (general):

• DMSO: widest solubility range; potential to affect membrane integrity above ~0.5–1% v/v.
• Ethanol: greener, volatile; narrower solubility range; often tolerated up to ~0.5% v/v in cells.
• DMF/ACN: strong solvents; check cytotoxicity and assay enzyme tolerance carefully.

Storage and Reconstitution

• Storage conditions (product-specific): Store at −80°C.
• Shipping (product-specific): Shipped on dry ice packs + cold packs to maintain frozen/cold chain.
• Research use note: For research use only.

General reconstitution and handling guidance (not item-specific):

• Upon receipt: Verify container integrity and temperature. Store immediately at −80°C to prevent degradation.
• Reconstitution: If supplied as a solid, dissolve in anhydrous, oxygen-free DMSO to prepare a concentrated stock (e.g., 10–50 mM). If supplied pre-dissolved, keep frozen and avoid unnecessary thawing.
• Aliquoting: Prepare single-use aliquots to minimize freeze–thaw cycles. Use low-bind plastics or amber vials if light sensitivity is suspected.
• Thawing: Thaw on ice or at room temperature briefly, mix thoroughly (vortex/brief sonication), and promptly return unused material to −80°C.
• Stability: Item-specific stability, hygroscopicity, and light sensitivity are not specified; consult the CoA/SDS and confirm experimentally by LC–MS or LC–UV after storage.
• Aqueous dilutions: Prepare immediately before use. If assay allows, include a small percentage of DMSO to maintain solubility. Discard any precipitated or discolored solutions.

Recordkeeping: Document lot number, reconstitution solvent, concentration, and aliquot map in ELN/LIMS. Always defer to the lot-specific CoA/Spec Sheet for any available stability or handling instructions.

Structure and Identity

Brief descriptor: HA130 (SKU H1498845) is offered as a Moligand-grade small-molecule screening compound in our small-molecule/compound library collection.

• CAS: 1229652-21-4 (product-specific)
• PubChem CID: 46911532 (product-specific)
• Synonym(s): HA130 (catalog name)
• 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 (general): Not provided in the current product data. Without an authenticated structure, specific functional groups, ring systems, or stereochemical elements cannot be described. Refer to the CoA/Spec Sheet and SDS for definitive identifiers.

Notes for users:

• If you require unambiguous structural identity (e.g., for cheminformatics registration, SAR modeling, or analytical confirmation), request the latest CoA/Spec Sheet or structure disclosure available for your intended use.
• For library screening workflows, register the compound under CAS 1229652-21-4 and CID 46911532 placeholders until full structure metadata is incorporated into your ELN/LIMS.

Synthetic Utility

HA130 is offered as a screening compound for biological research rather than as a synthetic building block or reagent. Without structure disclosure and functional-group detail, synthetic utility cannot be defined for this item.

General guidance (if derivatization is contemplated):

• Obtain the full structure, including stereochemistry and protecting-group status, before planning any modifications.
• Confirm analytical fingerprints (LC–MS, 1H/13C NMR if available) and map potential diversification vectors to support SAR.
• Consider late-stage diversification strategies only after verifying that the core scaffold tolerates the intended transformations.

For routine organic synthesis needs, consult dedicated reagents/solvents in our catalog where complete reactivity and specification profiles are provided.

Target Specificity

Item-specific biological target(s), binding site/epitope, and selectivity profile for HA130 are not provided in the current product data.

• Target/Pathway: Not specified for this item; refer to CoA/Spec Sheet or vendor literature if available.
• Species reactivity/clone/isotype: Not applicable—this product is a small molecule, not an antibody or protein reagent.

For screening use, determine functional specificity through properly controlled assays (primary activity, orthogonal confirmation, counter-screens for off-targets, and interference assessments).

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.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

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 1229652-21-4, the molecular formula is C24H19BFNO5S, and the molecular weight is 463.29 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.