ABT 639 - Moligand™, ≥98%(HPLC) , Voltage-gated T-type calcium channel alpha-1H subunit blocker, CAS No.1235560-28-7, Voltage-gated T-type calcium channel alpha-1H subunit blocker

CAS: 1235560-28-7 Cat. No.: A287699 Formule: C₂₀H₂₀ClF₂N₃O₃S Poids moléculaire: 455.91 PubChem CID: 46851313

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

AKOS030526344 | AGPIHNZOZNKRGT-CYBMUJFWSA-N | Benzenesulfonamide, 4-chloro-2-fluoro-N-(2-fluorophenyl)-5-[[(8aR)-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]carbonyl]- | HY-19721 | BDBM50095309 | ABT 639 | 4-chloro-2-fluoro-N-(2-fluorophenyl)-5-[(8aR)-hexahyd

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

AKOS030526344 | AGPIHNZOZNKRGT-CYBMUJFWSA-N | Benzenesulfonamide, 4-chloro-2-fluoro-N-(2-fluorophenyl)-5-[[(8aR)-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]carbonyl]- | HY-19721 | BDBM50095309 | ABT 639 | 4-chloro-2-fluoro-N-(2-fluorophenyl)-5-[(8aR)-hexahyd

Spécifications et pureté

Moligand™, ≥98%(HPLC)

Mécanismes biochimiques et physiologiques

CaV3.2 channel blocker (IC50= 2.3 μM). Also blocks low voltage-activated (CaV3.1) currents in native rat DRG neurons (IC50= 7.6 μM). Exhibits little or no activity at other ion channels and receptors. Displays antinociceptive effects in a mechanical hyper

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

CHANNEL BLOCKER

Mécanisme d'action

Voltage-gated T-type calcium channel alpha-1H subunit blocker

Pureté

≥98%(HPLC)

Propriétés du produit

ALogP

3.1

Noms et identifiants

Pubchem Sid

504770815

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770815

Sourires canoniques

C1CC2CN(CCN2C1)C(=O)C3=CC(=C(C=C3Cl)F)S(=O)(=O)NC4=CC=CC=C4F

IUPAC Name

5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide

InChIKey

AGPIHNZOZNKRGT-CYBMUJFWSA-N

INCHI

1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1

Isomères SMILES

C1C[C@@H]2CN(CCN2C1)C(=O)C3=CC(=C(C=C3Cl)F)S(=O)(=O)NC4=CC=CC=C4F

PubChem CID

46851313

Poids moléculaire

455.91

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides 4-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzamides Benzenesulfonyl compounds Benzoyl derivatives N-alkylpiperazines Fluorobenzenes Chlorobenzenes N-alkylpyrrolidines Aryl chlorides Aryl fluorides Organosulfonamides Aminosulfonyl compounds Tertiary carboxylic acid amides Vinylogous halides Amino acids and derivatives Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfanilide - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzenesulfonamide - Halobenzoic acid or derivatives - Benzenesulfonyl group - Benzamide - Benzoic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Chlorobenzene - N-alkylpiperazine - Aryl fluoride - 1,4-diazinane - Organosulfonic acid amide - Aryl halide - N-alkylpyrrolidine - Piperazine - Aryl chloride - Vinylogous halide - Aminosulfonyl compound - Tertiary carboxylic acid amide - Sulfonyl - Pyrrolidine - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Amine - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Cibles associées (humaines)

CACNA1H Tclin Voltage-dependent T-type calcium channel subunit alpha-1H (1 Activities)

Discover Target: CACNA1H

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CACNA1G Tclin Voltage-dependent T-type calcium channel subunit alpha-1G (1 Activities)

Discover Target: CACNA1G

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CACNA1I Tclin Voltage-dependent T-type calcium channel subunit alpha-1I (1 Activities)

Discover Target: CACNA1I

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 9.12, Max Conc. mM: 20
• Poids moléculaire: 455.900 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 455.088 Da
• Monoisotopic Mass: 455.088 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 737.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Application Protocols

Only protocols validated for this specific catalog item may be listed; none are provided in the current product record.

General user‑established practices (for small‑molecule ligands)

• Prepare a concentrated DMSO stock (e.g., 1–10 mM; user‑defined), aliquot, and store at −20°C.
• Create serial dilutions immediately prior to use to establish dose–response curves.
• Include vehicle controls and, where possible, orthogonal assay readouts to confirm on‑target effects.

Item‑specific protocols (WB, IHC, IF, FC, electrophysiology settings, positive controls): Not specified for this item; refer to CoA/Spec Sheet and primary literature.

Biological Roles

Context from the scientific literature (not item‑specific, provided for background):

• ABT 639 has been reported as a small‑molecule modulator targeting low‑voltage‑activated (T‑type) calcium channels in cellular systems. Publications describe selective inhibition profiles within CaV3 isoforms, enabling use as a tool compound in ion‑channel biology. The exact selectivity, potency, and isoform ranking should be confirmed from primary references relevant to your study.

Typical research uses (literature)

• Dissecting the contribution of T‑type Ca2+ currents to neuronal excitability, pacemaking, and signal integration in excitable cells.
• Evaluating downstream signaling consequences of reduced Ca2+ entry, including effects on calcium‑dependent transcription, enzyme activation, and synaptic function in model systems.
• Serving as a comparator or positive control in screening cascades for next‑generation channel modulators.

Important caveats

• Biological activity can be cell‑type, species, and assay‑condition dependent. Vehicle effects (e.g., DMSO) and protein binding can shift apparent potency.
• Lot‑to‑lot confirmation of identity/purity is essential for quantitative biology.

For this catalog item, no target‑specific testing data are provided. Users should validate activity under their own conditions and consult the SDS/CoA and peer‑reviewed literature for potency and selectivity benchmarks.

Buffer Applications

This product is not a buffering agent. It does not define a pH range or buffering capacity.

Practical guidance for assay buffers (general)

• Prepare ligand stocks in DMSO, then dilute into physiologically relevant buffers (e.g., HEPES‑ or phosphate‑based) just before use.
• Maintain carrier solvent at low percentages to avoid altering buffer ionic strength or pH.
• Filter buffers (0.22 µm) and degas if required for electrophysiology or fluorescence assays.

Item‑specific buffer recipes and pKa values are not provided. Refer to your assay SOPs and optimize empirically.

Green Alternatives

As a research ligand, ABT 639 itself is not replaceable by a “greener solvent” or commodity reagent. However, greener choices can be made for the auxiliary materials used with it (solvents for dissolution, cleaning, and workup).

Greener handling choices (general)

• Prefer ethanol or water‑miscible bio‑based solvents for intermediate dilutions when compatible with assay biology and compound solubility.
• Minimize DMSO concentration in assays to the lowest effective carrier level.
• Use small‑volume aliquots to reduce waste from expired/contaminated stocks.
• Implement microscale assays and high‑throughput miniaturization to reduce overall solvent usage.

Comparison of common carriers (general)

• DMSO: High solvency; low volatility; persistent in waste streams. Keep volumes minimal and segregate waste for proper disposal.
• Ethanol: Renewable feedstock options; higher volatility lowers environmental persistence; may precipitate hydrophobic ligands upon aqueous dilution.
• PEG‑400: Useful for in vivo formulation research (not applicable here), viscous and less volatile; ensure compatibility with assay readouts.

Waste management

• Collect organic solvent waste (DMSO, DMF, acetonitrile, ethanol) separately from aqueous buffers. Follow institutional green‑chemistry and waste‑minimization guidelines.

Item‑specific environmental metrics (e.g., LCA, EHS scores): Not specified for this item; refer to institutional policies.

Pharmaceutical Uses

This product is supplied strictly for research use only. It is not formulated or qualified as an API, excipient, or clinical material.

Research/manufacturing context (general)

• Potential roles include: reference standard or positive control in preclinical discovery assays, mechanistic studies, and analytical method development related to ion‑channel modulation.
• No pharmacopeial monograph or GMP status is indicated for this product.
• Regulatory status: Not intended for human or veterinary use; not for diagnostic procedures.

If your work requires qualified reference materials (e.g., for GLP studies or regulated bioanalysis), contact us regarding documentation needs (expanded CoA, impurity profiling, stability data). Item‑specific pharmacopeial status, residual solvent profiles, and elemental impurity assessments: Not specified for this item; refer to CoA/Spec Sheet.

Physical Properties

Item‑specific physicochemical data are not populated in the current record. Use the CoA/SDS for authoritative values.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point (BP): Not applicable/Not measured for most solid bioactive ligands; Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable to solids; Not specified for this item; refer to CoA/Spec Sheet.
• pKa/logP/logD: Not specified for this item; refer to CoA/Spec Sheet or computational QSAR.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet. General practice for drug‑like ligands is dissolution in anhydrous DMSO to prepare concentrated stocks, then dilution into assay buffers (see Storage & Reconstitution).
• UV–Vis characteristics: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/practice)

• Many small‑molecule ligands similar to ABT 639 exhibit limited aqueous solubility and good solubility in polar aprotic solvents (e.g., DMSO, DMF). Verify solubility experimentally for your lot and application.
• Hygroscopicity/photolability are not specified; protect from moisture and light as a precaution until confirmed otherwise.

Quality and Grades

• Grade: Moligand™ (as listed). This internal grade denotes a small‑molecule ligand intended for research screening, target validation, and chemical biology applications.

What Moligand™ typically implies (general guidance; not item‑specific specifications)

• Focus on identity and purity appropriate for discovery research and assay use.
• Typically supplied with CoA/Spec Sheet detailing identity (e.g., HPLC/LC–MS, NMR) and purity metrics for the lot. Exact purity % for this item: Not specified for this item; refer to CoA/Spec Sheet.
• Low levels of common synthetic impurities are controlled to research‑use expectations; trace metal content, water, residual solvents, and stabilizers: Not specified for this item; refer to CoA/Spec Sheet.

Stabilizers and additives

• No stabilizer is listed for this product entry. If your application (e.g., long‑term DMSO stock storage) requires antioxidant or acid scavengers, evaluate compatibility experimentally.

Documentation

• For regulated or quantitative applications (e.g., bioassay QC, reference standard use), request the current lot CoA/SDS to confirm identity methods, purity, and any residual solvent content.

Suitability

• Intended strictly for research use only (as stated). Not for diagnostic, clinical, or in vivo use.

Reaction and Applications

This product is supplied as a bioactive small‑molecule ligand for research, not primarily as a synthetic reagent.

Research applications (general/literature)

• Chemical biology tool compound: Frequently used in target validation, pathway interrogation, and phenotypic screening workflows where selective ion‑channel modulation is desired. Specific target details for this catalog entry are not provided here (see Target Specificity section).
• Assay contexts: Employed in electrophysiology, fluorescence‑based membrane potential assays, Ca2+ flux assays, and high‑content imaging to study channel or excitability mechanisms (user‑validated; not item‑specific claims).

Not typical applications

• Not commonly used as a reagent in named organic reactions, coupling chemistry, or materials synthesis.

Practical considerations

• Confirm compound identity and purity for critical studies via orthogonal methods (HPLC and MS) using the supplied lot documentation.
• Establish dose–response curves with careful control of vehicle concentration. Include counter‑screens to assess off‑target effects where relevant.
• Assess compound stability under assay conditions (temperature, buffer composition, light) by time‑course LC–MS to ensure constant exposure.

If your goal is synthetic derivatization or SAR expansion based on this scaffold, consult medicinal chemistry literature for suitable diversification points and protection strategies; such workflows are beyond the scope of this product listing.

Reaction Conditions

Not typically applicable. ABT 639 is supplied as a bioactive small‑molecule ligand, not as a reagent or catalyst for chemical reactions.

If you are developing assays involving this compound (general guidance)

• Stock preparation: Dissolve in anhydrous DMSO to prepare concentrated stocks; vortex and, if needed, sonicate briefly. Verify concentration by UV or quantitative NMR if required.
• Assay dilution: Add stock to prewarmed buffer or medium under vigorous mixing to avoid local supersaturation and precipitation. Keep final solvent ≤ assay‑tolerated levels.
• Temperature and time: Many cellular assays are conducted at 20–37°C with exposure times from minutes to hours; stability should be verified by LC–MS time‑course under your exact conditions.
• Light sensitivity: Unknown for this item; protect from light during prolonged incubations as a precaution.

No named synthetic reaction conditions, catalysts, or yields are applicable to this listing.

Safety and Handling

Safety data for this specific item are incomplete in the product record. Always consult the SDS supplied with your shipment 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.
• Primary hazards (general for small‑molecule ligands): May cause skin/eye irritation; harmful if swallowed or inhaled; dust may be irritating. Avoid generating dust/aerosols.
• PPE: Laboratory coat, nitrile gloves (change regularly), safety glasses or face shield; handle in a certified chemical fume hood.
• Storage incompatibilities: Keep away from strong oxidizers and strong acids/bases unless compatibility is known. Avoid prolonged exposure to heat, light, and humidity pending confirmation of stability.
• Hygiene measures: Do not eat, drink, or smoke when using this product. Wash hands thoroughly after handling. Decontaminate work surfaces after use.
• First‑aid overview (general):
  • Inhalation: Move to fresh air; seek medical advice if symptoms persist.
  • Skin: Wash with soap and water; remove contaminated clothing.
  • Eyes: Rinse cautiously with water for several minutes; remove contact lenses if present and easy to do.
  • Ingestion: Rinse mouth; seek medical attention.
• Spill/accidental release: Avoid dust; absorb with inert material; collect in a chemical waste container. Ventilate area.
• Waste disposal: Dispose of contents/container in accordance with institutional and local regulations.

Note: No evidence of peroxide formation risk or self‑reactivity is indicated; nonetheless, defer to SDS.

Solvent Selection

Because ABT 639 is a research ligand rather than a process solvent, solvent selection pertains to dissolution for stock preparation and assay compatibility.

General solvent guidance (literature/practice)

• Primary solvent for stocks: Anhydrous DMSO is commonly used for drug‑like ligands. Begin with small‑scale solubility screening (1–10 mg/mL trials) before scaling.
• Co‑solvent systems: For aqueous assays, pre‑dissolve in DMSO, then dilute into buffer with vigorous mixing. Keep final DMSO below assay‑tolerated levels (often ≤0.1–1% v/v, assay‑dependent).
• Alternative solvents: DMF or ethanol can be used if DMSO is incompatible with the assay readout or target. Confirm stability in chosen solvent by LC–MS.
• pH effects: If partial ionization is expected (unknown for this specific item), limited solubility improvements may be achieved by buffer pH adjustments; verify no degradation occurs.

Practical tips

• Filter sterilization (0.22 µm PTFE) can clarify stocks but confirm no adsorption losses.
• Avoid repeated freeze–thaw of concentrated DMSO stocks; aliquot upon first preparation.

Comparison (general)

• DMSO: Highest solvating power for diverse heteroaromatics; broadly assay‑compatible at low %.
• Ethanol: Lower solvating power; better volatility and greener profile; watch for precipitation on dilution.
• DMF: Strong solvent, but greater handling concerns; use only if needed.

Item‑specific solubility, pKa, and logP: Not specified for this item; refer to CoA/Spec Sheet.

Storage and Reconstitution

• Storage temperature (as listed): Store at −20°C.
• Shipping: Ice chest + ice pads (as listed). Inspect upon receipt; allow product to equilibrate to room temperature in a desiccator before opening to reduce moisture condensation.
• Container handling: Reseal promptly after use. If supplied as a solid, minimize headspace and consider storing under inert gas if long‑term storage is anticipated. If supplied in solution, keep container tightly closed and avoid repeated freeze–thaw cycles.

Reconstitution (general guidance)

• Solvent: Use anhydrous DMSO to prepare a concentrated stock. Ethanol or DMF may be considered if compatible with your assay; verify solubility and stability experimentally.
• Concentration: User‑defined based on solubility and assay needs. A common practice for small‑molecule tools is 10 mM stock in DMSO, but this is not specified for this item; optimize empirically.
• Filtration: If particulate is observed, clarify through a 0.22 µm PTFE filter; confirm no significant adsorption or degradation.
• Aliquoting: Prepare single‑use aliquots to avoid multiple freeze–thaw cycles. Label vials with lot, concentration, and preparation date.

Stability notes

• Protect from moisture and light until stability is established. For long‑term storage of DMSO stocks, −20°C in sealed, moisture‑tight vials is recommended; periodically recheck concentration by HPLC/LC–MS.

Research Use Note: For research use only.

Structure and Identity

Brief overview: ABT 639 is a cataloged small‑molecule research ligand (Moligand grade). Detailed structural identifiers are limited in the current product record.

• Product name: ABT 639 (SKU: A287699)
• CAS: 1235560-28-7 (literature/catalog identifier)
• PubChem CID: 46851313 (literature identifier)
• 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. (Product record lists “4993,” which is incomplete; consult the CoA/SDS for the definitive key.)
• Structural features (general, literature): Reported as a drug‑like, heteroaromatic small molecule designed as a selective ion‑channel modulator; typical scaffolds for this chemotype include multiple rings and polar heteroatoms enabling receptor binding. Exact functional group annotation for this specific lot is not provided here.
• 2D structure description: Not specified for this item; refer to CoA/Spec Sheet.

Notes

• Where exact identifiers (SMILES, InChIKey, formula) are required for computational use, please request the current CoA/Specification Sheet for the supplied lot. All structural assertions in this tab are confined to publicly available, literature‑level identifiers and the product record.

Synthetic Utility

ABT 639 is offered as a finished research ligand rather than as a synthetic building block. It is not typically employed as a reagent or intermediate in routine organic synthesis.

General notes (for users exploring SAR or analog preparation)

• Literature on this chemotype indicates heteroaromatic scaffolds with potential diversification at aryl/heteroaryl positions. Prospective derivatization may require protection strategies for basic/acidic sites (if present) and careful control of chemoselectivity.
• Typical transformations to access related analogs (literature) can include amide coupling, Buchwald–Hartwig or Suzuki–Miyaura arylations, and heteroaryl SNAr—strategy will depend on the specific scaffold.

Catalog‑item caveat

• The current listing does not provide functional group detail, protecting groups, or handle positions. For custom synthesis or analog design, consult medicinal chemistry literature and consider requesting structural documentation for this item.

Conclusion

• Treat this product as a terminal tool compound for biological evaluation. Use alternative, functionally labeled building blocks for synthetic route development.

Target Specificity

Only product‑provided data may be listed here. For this item, target‑specific details are not provided in the product record.

• Intended target/biomolecule: Not specified for this item; refer to CoA/Spec Sheet.
• Species reactivity / selectivity: Not specified for this item; refer to CoA/Spec Sheet.
• Assay‑validated potency metrics (e.g., IC50, Ki): Not specified for this item; refer to CoA/Spec Sheet.
• Epitope/clone/isotype: Not applicable (small molecule).

Note: While scientific literature discusses biological activities associated with ABT 639, such information is not item‑validated here and should not be construed as product‑specific specifications.