HA155 - Moligand™, 10 mM in DMSO , CAS No.1312201-00-5

CAS: 1312201-00-5 Cat. No.: H1494980 Formula: C₂₄H₁₉BFNO₅S Molecular Weight: 463.29

GRADE & PURITY Moligand™, 10 mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

HA-155 is a potent and selective autotaxin (ATX) inhibitor with an IC 50 of 5.7 nM.

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: B(C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C\3/C(=O)N(C(=O)S3)CC4=CC=C(C=C4)F)(O)O
• Molecular Weight: 463.29
• Reaxy-Rn: 20587711
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20587711&ln=

Application Protocols

Item-specific facts (from Product Data)

• No tested applications or recommended dilutions are provided for HA155.

General protocols (literature/general)

• Preparation of stocks
  • Weigh the required amount quickly to minimize ambient exposure (if hygroscopicity is unknown, work in a dry box or under low humidity).
  • Dissolve to 10–50 mM in DMSO; vortex and, if needed, sonicate briefly. Filter through 0.2 µm PTFE for particulate removal when volumes permit.
  • Dispense single-use aliquots (10–50 µL) in low-bind tubes or plates; store at −80 °C.
• Plate-based screening
  • Thaw aliquots on ice or at 4 °C, mix gently, and keep exposures brief. Avoid repeated freeze–thaw.
  • Backfill control wells with DMSO to match vehicle percentage across the plate. Include positive and negative controls.
  • Inspect wells after dilution for precipitation; if observed, adjust delivery solvent percentage within assay tolerance.
• Data integrity
  • Record lot number, exact concentration (corrected for purity and salt form), and storage history in the ELN. Attach CoA and SDS.

Reminder

• These are general practices. Optimize assay conditions to your specific biological system and follow institutional SOPs.

Biological Roles

Item-specific facts (from Product Data)

• No target, pathway, or biological role is specified for HA155 in this listing.

General considerations (literature/general)

• As a Moligand™ compound, HA155 is intended for research use in biological assays to probe molecular recognition, pathway modulation, or phenotype perturbation. Any biological role is context- and assay-dependent until empirically established.
• Potential areas of investigation include enzyme inhibition/activation, receptor–ligand interactions, ion-channel modulation, or protein–protein interaction disruption—guided strictly by your screening results.
• Orthogonal validation: if an apparent role emerges (e.g., kinase inhibitor), corroborate with counterscreens (off-target panels), biophysical binding (SPR, ITC), selectivity profiling, and, where relevant, chemoproteomic target ID.
• ADME profiling (general): early assessment of solubility, stability in buffer/microsomes, and permeability (PAMPA/MDCK) can contextualize cellular activity; do not infer ADME for HA155 without data.

Important note

• No medical, diagnostic, or therapeutic use is implied. Use HA155 strictly for laboratory research, and derive any biological role from your own datasets and the item’s CoA/technical notes if available.

Buffer Applications

Applicability

• HA155 is a small organic ligand; it is not a buffering reagent. Therefore, standard buffer recipes (e.g., phosphate, HEPES, Tris) are not directly applicable as “formulations” for this item.

Practical guidance (general)

• Delivery into buffers: dissolve in a compatible organic solvent (commonly DMSO) to make a concentrated stock, then dilute into assay buffer while maintaining final organic content at a tolerated level (often ≤0.5–1% v/v).
• Precipitation checks: after dilution into buffer (pH 6–8 typical), inspect for cloudiness/precipitate. If observed, increase mixing time, adjust temperature slightly (room temperature), or include minimal non-ionic surfactant if assay-permitted.
• Avoid high ionic strength and extreme pH unless the compound’s ionization state is known to favor solubility; verify with a small titration set around your assay pH.

Documentation

• Record final buffer composition, cosolvent%, and any excipients (e.g., 0.01% Tween-20) to ensure reproducibility across experiments.

Green Alternatives

Applicability

• HA155 is a small-molecule library member rather than a bulk solvent or reagent; “green alternatives” mainly concern solvent choice and process footprint in handling/assays rather than replacing the compound itself.

Greener handling choices (general)

• Prefer aqueous assay buffers with minimal organic cosolvent; cap DMSO at the lowest functional percentage (often ≤0.5% v/v).
• When preparing stocks, consider bio-based or greener solvents only if solubility and assay tolerance allow:
  • 2-MeTHF or CPME are greener than THF/Et2O in synthetic steps but rarely used for biological stocks.
  • Ethanol (fermentation-derived) can substitute for ACN/DMF in some contexts, balancing solvency and biocompatibility.
• Minimize waste by preparing small, single-use aliquots and right-sizing plate volumes to reduce dead volume.

Comparison (general; not item-specific) | Use case | Conventional | Greener alternative | Trade-offs | |---|---|---|---| | Assay stock solvent | DMSO | EtOH (if soluble) | Lower solvency, evaporation risk | | Synthetic workup | DCM | EtOAc/IPA | May affect extraction efficiency | | Drying | Molecular sieves (regenerated by heating) | Same, with optimized regeneration | Energy cost vs water removal efficiency |

Documentation

• Capture solvent volumes and concentrations in ELNs to support mass-intensity and E-factor estimates for greener optimization.

Pharmaceutical Uses

Applicability

• No pharmacopeial status or excipient role is provided for HA155. This product is labeled For research use only and is not intended for human or veterinary use.

General information (non-clinical, formulation context)

• In preclinical research, discovery compounds may be formulated for in vitro or exploratory in vivo studies to assess exposure and target engagement. Any such use requires full characterization (identity, purity, stability, salt form) and appropriate ethics and regulatory approvals within your institution.
• Typical non-clinical formulation approaches (general):
  • In vitro: DMSO stocks diluted into assay buffers.
  • Exploratory in vivo (if permitted by your institution): co-solvent systems (e.g., PEG400/saline, Captisol, lipid-based vehicles). This is general context only—no suitability for HA155 is implied without data.

Important note

• Aladdin does not provide clinical or therapeutic claims for this item. Consult the CoA/SDS and institutional guidelines before any non-clinical formulation work.

Physical Properties

Item-specific facts (from Product Data)

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.

Physical constants (literature/general guidance for small-molecule screening items; NOT item-specific)

• Melting point (typical solids): many discovery compounds melt between ~80–250 °C; verify for HA155 on the CoA.
• Boiling point: not typically measured/reported for library solids due to thermal decomposition; do not infer BP without data.
• Density: not commonly specified for small-molecule solids; handle by mass, not volume.
• Solubility guidance: most screening compounds are formulated as 10–50 mM DMSO stocks. If aqueous work is required, consider cosolvents (DMSO 1–5% v/v, ethanol 1–10% v/v) with gentle warming and sonication. Always confirm the solubility limit for HA155 experimentally at your target pH/ionic strength.
• LogP/pKa/refractive index: Not specified for this item; refer to CoA/Spec Sheet or compute from the exact structure once provided (e.g., with ACD/Percepta, ChemAxon, or RDKit).

Practical notes

• Prepare a small solubility screen (DMSO, DMF, MeOH, acetonitrile, PBS with 0.5–2% DMSO) before scaling assays.
• Record any polymorph/solvate observations (endotherms by DSC) if you require batch-to-batch biophysical comparability.

Quality & Grades

Item-specific facts (from Product Data)

• Grade/Purity: Moligand™ (Aladdin small-molecule ligand-discovery collection)

What Moligand™ indicates (general description)

• Moligand™ items are curated for discovery workflows (HTS, fragment-to-lead, chemoproteomics) with attention to identity verification and sample-handling suitability. While exact assay-specific specs (e.g., UV cutoff, metal content) are not provided here, the library positioning emphasizes structural diversity and screening readiness. Purity and analytical details for HA155 are provided on the lot-specific CoA/Spec Sheet.

Analytical controls to expect (general; verify on CoA)

• Identity: typically supported by LC–MS and/or 1H NMR.
• Purity reporting: usually LC area% at a specified wavelength with method notes; residual solvent/moisture where relevant.
• Salt/counterion state: disclosed if applicable; confirm for mass-calc consistency in assays.

Practical guidance

• For quantitative biology/chemistry, confirm lot-specific purity and use that value for dose normalizations (correct for salt form and hydration). If low UV background is critical (e.g., HPLC detection at 210–254 nm), request the chromatogram and method to assess suitability.

Reaction & Applications

Item-specific facts (from Product Data)

• Manufacturer applications: Not specified in the listing beyond inclusion in the Moligand™ small-molecule/compound library.

Research applications (general; non-clinical)

• Ligand discovery: deploy HA155 as part of biochemical or biophysical screening campaigns (enzyme inhibition, receptor binding, thermal shift, DSF, SPR, MST). Without target metadata, initial use is unbiased or panel-based screening.
• Cell-based assays: evaluate phenotypic readouts with careful DMSO matching, cytotoxicity counterscreens (e.g., resazurin/CellTiter-Glo), and orthogonal confirmation.
• Chemoproteomics (if reactive handles are present in the structure—verify first): potential for photoaffinity or clickable probe elaboration after structure review; not item-specific.

Good practices

• Establish a robust QC intake: LC–MS identity, purity verification, and solubility check prior to screening.
• Employ counter-screens for aggregation (detergent sensitivity, DLS) and redox interference (Amplex Red/HRP) if applicable.
• Record full provenance (lot, storage history) to correlate activity with material quality.

Note

• Because the exact structure and target class of HA155 are not provided here, do not ascribe a mechanism or pathway activity without your own data or the vendor’s technical note/CoA.

Reaction Conditions

Not typically applicable

• This item is provided as a screening ligand rather than a reagent or catalyst. No synthetic or catalytic “reaction conditions” are specified for HA155.

General context (if derivatization is planned; literature/general)

• Stock manipulations: dissolve in dry, anhydrous solvents (DMSO-d6, DMF, MeOH, ACN) if you will conduct analytical characterization (NMR/LC–MS). Avoid prolonged exposure to high temperature or light until stability is known.
• Probe synthesis (hypothetical): reaction conditions depend entirely on the verified functional groups of HA155 (e.g., amide couplings with HATU/EDC in DMF; Suzuki couplings in dioxane/water with Pd catalysts). Establish small-scale feasibility and monitor by LC–MS.

Advice

• Consult the lot-specific structure and prior art (if any) before planning any transformations. Validate stability under base/acid and oxidative conditions before committing to multi-step sequences.

Safety & Handling

Item-specific facts (from Product Data)

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

General laboratory safety (literature/general)

• Handle in a chemical fume hood with standard PPE: lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., disposable nitrile). Avoid aerosolization when aliquoting powdered solids.
• Prevent repeated freeze–thaw of DMSO stocks; dispense single-use aliquots to minimize degradation and contamination.
• Incompatibilities: until functional groups are known, avoid strong oxidizers/reducers and strong acids/bases. Keep away from ignition sources and moisture if the compound is potentially hydrolytically labile.
• First aid (general): in case of skin/eye contact, rinse with water for 15 minutes. If inhaled, move to fresh air. If ingested, seek medical attention. Always follow your institution’s EHS protocols.
• Waste: treat as organic chemical waste; segregate halogenated vs non-halogenated solvents if applicable. Decontaminate work surfaces after use.

Authoritative source

• Always consult the item-specific SDS and CoA for definitive hazard, stability, and incompatibility information before use.

Solvent Selection

Item-specific facts (from Product Data)

• No solvent recommendations are specified for HA155; refer to CoA/Spec Sheet.

General solvent strategy for small-molecule ligands (literature/general)

• Primary stock solvent: DMSO is the default for discovery compounds due to broad solubilizing power and assay compatibility up to ~0.5–1% v/v final.
• Alternative stocks: DMF or NMP for very lipophilic compounds; ethanol or acetonitrile for UV-sensitive assays or when DMSO is incompatible.
• Aqueous delivery: prepare concentrated DMSO stocks (e.g., 10–50 mM), then dilute into buffer with vigorous mixing to avoid precipitation; include surfactant (0.01–0.05% Tween-20 or Pluronic F-127) only if assay-tolerated.

Small comparison (general)

• DMSO: strongest general solvation; can affect enzyme kinetics at >1% v/v.
• Ethanol: lower solvency; more volatile; often tolerated in cell-free assays up to ~2%.
• ACN: good for HPLC compatibility; may denature proteins at modest %.

Tips

• Run a micro-solubility panel at assay pH (6.5–7.5 for many enzymes) and ionic strengths (50–150 mM) to pre-empt false negatives from precipitation.
• Filter stocks (0.2 µm PTFE) when feasible to remove particulates; avoid for very small volumes to prevent adsorption losses.

Storage & Reconstitution

Item-specific facts (from Product Data)

• Storage conditions: Store at −80 °C.
• Shipped: on dry ice packs + cold packs.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

Reconstitution (general guidance for small molecules; not item-specific)

• Upon receipt, allow the sealed primary container to equilibrate to room temperature in a desiccator before opening to avoid condensation.
• For initial use, prepare a concentrated stock solution (e.g., 10–50 mM) in an appropriate solvent—commonly DMSO—after confirming solubility. Record the exact concentration, solvent, and purity-correction factor.
• Aliquot single-use volumes in low-bind vials/plates; flush headspace with inert gas (N2/Ar) if oxidative sensitivity is suspected.

Handling and stability (general)

• Minimize freeze–thaw cycles; thaw on ice/4 °C, mix, and promptly return unused aliquots to −80 °C.
• Protect from light if the compound contains photosensitive motifs (unknown here—exercise caution until structure is confirmed).
• For solid storage, keep tightly capped in a dry, inert environment with desiccant; avoid repeated warming/cooling to prevent moisture uptake.

Documentation

• Consult the lot-specific CoA for any additional stabilizers, salt form, water content, and exact reconstitution recommendations tailored to HA155.

Structure & Identity

Item-specific facts (from Product Data)

• SKU: H1494980
• Product name: HA155 (Moligand™ collection)
• CAS: 1312201-00-5
• PubChem CID: 46856189
• 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.

General chemistry notes (literature/general)

• As a Moligand™ small-molecule library member, HA155 is a discrete organic compound intended for screening and ligand-discovery workflows. Without a provided structure, specific functional groups, stereochemistry, and ring systems cannot be described for this catalog entry.
• Typical small-molecule ligands in discovery libraries span heteroaromatic scaffolds, amides/ureas, sulfonamides, biaryl motifs, or saturated sp3-rich frameworks to sample diverse chemical space; confirm the actual scaffold for HA155 from the CoA/structure file supplied with your lot.

How to reference the structure in records

• Request/consult the structure data package (SDF/MOL/SKetch) associated with your lot for unambiguous registration in ELNs, screening databases, and compound-management systems.
• If you will derivatize or biotinylate this ligand, obtain atom-numbered SDF to standardize site annotations across teams.

Synthetic Utility

Applicability

• HA155 is supplied as a finished small molecule for screening; it is not positioned as a synthetic building block in this listing. Without a disclosed structure, specific functional-group reactivity and named-reaction relevance cannot be detailed.

General guidance (literature/general)

• If your program intends to elaborate HA155 (e.g., for SAR or probe development), obtain the full structure and consider:
  • Vector analysis: identify positions amenable to substitution without disrupting binding (guided by docking, NMR mapping, or crystallography if available).
  • Handle installation: plan for clickable (alkyne/azide) or photoaffinity groups (diazirine/benzophenone) using robust transformations (amide coupling, SNAr, Suzuki, Buchwald–Hartwig) compatible with the core scaffold.
  • Physicochemical tuning: adjust cLogP, pKa, and TPSA to modulate solubility/permeability while tracking potency.
• Route scouting: once the scaffold is known, retrosynthetic disconnections can be mapped to reliable, scalable steps prioritizing convergency and late-stage diversification (LSF) tactics like C–H activation or Minisci reactions, if the core permits.

Note

• Do not assume reactivity or stability for HA155 until the exact functional groups are confirmed from the structure file/CoA.

Target Specificity

Item-specific facts (from Product Data)

• No target, class, or selectivity profile is provided for HA155.

Guidance (general)

• Establish specificity empirically using:
  • Panel screening across related target families (e.g., kinases, GPCRs, proteases) with matched counterscreens.
  • Orthogonal biophysical methods (SPR, MST, DSF, CETSA) to corroborate direct binding.
  • Selectivity indices and concentration–response curves, reported with complete assay conditions and controls.

Note

• Do not attribute target specificity to HA155 without vendor documentation or your own validated data.