≥99% für empfindliche chromatographische und analytische Workflows, die minimale Basislinieninterferenzen erfordern.
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Lagerung & Versand
Store at -20°C Versand Ice chest + Ice pads. Genaue Spezifikationen finden Sie im chargenspezifischen COA.
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Qualitätsdokumente
SDS, COA, Datenblatt und Spezifikationsblatt stehen zum Download bereit. Chargenspezifische COA über Chargennummernsuche abrufbar.
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Literaturbeleg
In 0 peer-reviewten Publikationen zu Chromatographie, organischer Synthese und Kreuzkupplungsreaktionen zitiert.
Übersicht
ABT-072 is an orally active and potent non-nucleoside HCV NS5B polymerase inhibitor (HCV GT1a EC 50 =1 nM; HCV GT1b EC 50 =0.3 nM)
In Vitro
ABT-072 is a non-nucleoside NS5B polymerase inhibitor with nanomolar potency in vitro against genotype 1a and 1b hepatitis C virus polymerases. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
ABT-072 (5 and/or 30 mg/kg; i.v. or p.o.) shows good PK properties. ABT-072 (2.5 and/or 30 mg/kg; i.v. or p.o.) shows low plasma clearance and high oral bioavailability. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: RatsDosage: 5 and/or 30 mg/kg (Pharmacokinetic Analysis) Administration: I.v. or p.o. Result: Showed good PK properties. Animal Model: DogDosage: 2.5 or 30 mg/kg (Pharmacokinetic Analysis) Administration: I.v. or p.o. Result: Showed low plasma clearance and high oral bioavailability.
This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
External Descriptors
Not available
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.
Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemische und physikalische Eigenschaften
Löslichkeit
DMSO : 80 mg/mL (170.38 mM; Need ultrasonic)
Molekulargewicht
469.600 g/mol
XLogP3
3.600
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
7
Exact Mass
469.167 Da
Monoisotopic Mass
469.167 Da
Topological Polar Surface Area
113.000 Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
879.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
Lösungsrechner
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Bewertungen
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Application Protocols
No tested application protocols were provided in the Product Data for this SKU.
General starting points (non-specification, for internal method development):
Biochemical enzyme assays: Prepare serial dilutions from a DMSO stock to obtain a 10-point dose–response (e.g., 0.3 nM–30 µM). Maintain constant DMSO across wells.
Cell-based assays: Titrate across low nM to low µM with final DMSO ≤0.1–0.5% v/v as permitted by the assay. Monitor for cytotoxicity and compound precipitation.
LC–MS quantification: Develop a stability-indicating method; start with water/0.1% formic acid and acetonitrile or methanol gradient. Validate linearity, carryover, and autosampler stability.
These are general templates; adapt to your SOPs. Item-specific validated protocols are Not specified for this item; refer to CoA/Spec Sheet.
Biological Roles
Item-specific biological data were not provided in the Product Data.
Literature context (non-specification, for professional reference only):
ABT-072 has been reported in the scientific literature as a small-molecule inhibitor studied in the context of viral polymerase biology, frequently cited among non-nucleoside tool compounds. Users should consult primary sources and internal approvals before assigning a mechanism or target in their experiments.
Research utility (general):
Can serve as a tool compound in enzymology or virology discovery studies after confirming target engagement assays and selectivity panels from peer-reviewed sources.
Suitable for establishing structure–activity relationships (SAR) when used alongside close analogs and negative controls.
Important caveats:
No medical, diagnostic, or therapeutic use is intended or permitted. For laboratory research use only.
Verify off-target profiles, cytotoxicity windows, and assay interference (e.g., fluorescence, redox activity, aggregation) using orthogonal methods.
Buffer Applications
This product is a hydrophobic small-molecule tool compound and is not a buffering agent.
Buffer capacity/pKa data: Not applicable to this item; if preparing aqueous working solutions, buffer choice should be based on the biological assay requirements (e.g., HEPES, PBS, Tris), not on ABT-072 itself.
Practical note: When diluting DMSO stocks into buffers, keep final DMSO ≤1% v/v where possible, and verify compound solubility/absence of precipitation at the working pH and ionic strength.
Green Alternatives
While ABT-072 itself is the analyte of interest and not replaceable in assays, greener choices can be made for the solvents and workflows used with it.
Cyrene (dihydrolevoglucosenone): A bio-derived dipolar aprotic solvent that can sometimes substitute for DMF/NMP in sample preparation; compatibility with ABT-072 should be experimentally verified.
Ethanol/water systems: Preferable to chlorinated solvents for cleaning and for preparative steps where solubility permits.
Comparison (general, non-specification):
DMF/NMP: High solvency but reproductive toxicity concerns; avoid where possible in favor of DMSO or Cyrene for non-biological prep work.
Acetonitrile vs methanol for LC: Methanol is generally greener but may affect chromatographic selectivity and sensitivity; choose based on method performance.
Operational improvements:
Use microscale assays to reduce solvent consumption.
Employ closed-vial LC–MS autosampler workflows to minimize evaporative losses and emissions.
Validate room-temperature stability to reduce energy use for chilled autosamplers when scientifically acceptable.
Pharmaceutical Uses
No pharmacopeial status or excipient role is provided for this item.
Reference standard for analytical method development supporting medicinal chemistry and ADME/DMPK studies.
Internal control compound in screening cascades, permeability assays (e.g., PAMPA/Caco-2), metabolic stability, and protein binding experiments.
Critical notes:
Not for human or veterinary use. No clinical or therapeutic claims are made or implied.
If used as an internal standard or control, qualify each lot in-house (purity, identity, potency, and stability) according to your quality system.
No compendial monographs are known for ABT-072; any GMP-related use would require additional qualification not covered by this research-only product.
Physical Properties
Only item-specific values in the Product Data may be treated as specifications. No physicochemical constants were supplied for this SKU.
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.
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.
UV/Vis characteristics: Not specified for this item; refer to CoA/Spec Sheet.
Solubility (spec): Not specified for this item; refer to CoA/Spec Sheet.
General/literature guidance (non-specification):
Many drug-like heteroaromatics are sparingly soluble in water and readily soluble in polar aprotic solvents such as DMSO and DMF; ethanol and methanol often afford intermediate solubility for working stocks. Quantitative solubility for ABT-072 should be established empirically.
Lipophilicity: Non-nucleoside antiviral tool compounds commonly exhibit moderate-to-high logP; confirm ABT-072’s value from primary literature or the CoA.
pKa: If ionizable heteroatoms are present, weakly basic pKa values are typical; determine exact values from validated sources prior to buffer selection.
Practical notes (general):
Prepare an initial 10–20 mM screening stock in anhydrous DMSO, then dilute into assay media to ≤1% DMSO v/v to minimize solvent effects. Verify solution clarity and stability by HPLC prior to use.
Quality and Grades
Grade/Purity (item-specific): Not specified for this item; refer to CoA/Spec Sheet.
How to interpret typical grades (general guidance):
Research-grade small molecules are frequently supplied at ≥95% purity by HPLC/LC–MS with full identity confirmation (1H NMR, HRMS/ESI, and chromatographic purity). When exact thresholds are critical (e.g., for SAR, DMPK, or reference-standard work), verify purity and the employed analytical methods on the CoA.
Chromatographic purity vs. chemical purity: Minor co-eluting impurities or residual solvents/salts may not be reflected in a single analytical technique; orthogonal methods are recommended for critical applications.
Stabilizers: If present, stabilizers or counter-ions will be declared on the CoA. Absence of a listed stabilizer in this Product Data should not be taken as proof of absence; confirm on the documentation shipped with the lot.
Recommendations:
For quantitative bioassays, confirm identity (LC–MS) and purity (HPLC/UPLC) upon receipt, especially if long-term storage is planned.
If UV detection is used, verify UV cutoff/response to ensure linearity in the analytical range; item-specific UV data are Not specified for this item; refer to CoA/Spec Sheet.
Reaction and Applications
This item is supplied as a finished small-molecule research compound; it is generally employed as a reference/benchmark compound or screening tool rather than as a synthetic reagent.
Applicable uses (research context; general):
Positive control or comparator in biochemical/biophysical assays aligned with its literature-reported target class (confirm details from primary literature and internal SOPs).
Analytical reference for method development (LC–MS retention time, fragmentation pattern, stability indicating methods) in support of discovery or DMPK workflows.
Physicochemical profiling: solubility, stability, logD, and permeability measurements.
Not typically applicable:
It is not commonly used as a reagent in named organic reactions (e.g., cross-couplings, Grignards) or as a protecting group reagent.
Practical tips (general/non-specification):
Verify identity and purity by LC–MS and HPLC before inclusion in screening cascades.
Assess solution stability in assay media (time- and temperature-dependent) and adsorptive losses to plastics. Use low-bind polypropylene or glass vials/microplates where feasible.
Minimize freeze–thaw cycles of DMSO stocks; create single-use aliquots.
Reaction Conditions
Not typically applicable. ABT-072 is used as a test compound/control, not as a reagent or substrate in preparative organic reactions.
General handling conditions for use in assays (non-specification):
Stock preparation: 10–20 mM in anhydrous DMSO; mix by vortexing and brief sonication. Warm gently (≤40 °C) if needed to dissolve; avoid prolonged heating.
Working concentrations: Typically nM–µM ranges in biochemical or cell-based assays, determined empirically via dose–response studies. Avoid exceeding solubility limits; inspect for precipitation after dilution.
Plates and plastics: Prefer low-bind polypropylene plates and tips to reduce nonspecific adsorption; pre-rinse tips with DMSO when transferring small volumes to improve accuracy.
Light/oxygen sensitivity: If the compound contains photo- or redox-sensitive motifs (verify via literature/CoA), protect from light and minimize air exposure; purge headspace with inert gas for long-term storage of solutions.
These points are general best practices and not item-specific specifications.
Safety and Handling
Hazard information specific to this item was not provided; therefore no GHS classification can be stated here. Always consult the SDS for authoritative safety guidance.
GHS/CLP status: Not specified for this item; refer to SDS.
Signal word / H-statements / pictograms: Not specified for this item; refer to SDS.
General laboratory precautions (non-specification):
Handle in a chemical fume hood, avoiding inhalation and skin/eye contact.
Recommended PPE: lab coat, safety glasses or splash goggles, and appropriate chemical-resistant gloves (e.g., nitrile). Consider double-gloving for extended handling of DMSO solutions.
Avoid sources of ignition if the chosen solvent is flammable; DMSO is not highly flammable but can enhance dermal absorption of dissolved substances—avoid skin contact with solutions.
Incompatibilities: Strong oxidizers and strong acids/bases may degrade many drug-like organics; segregate accordingly. Do not store with reactive metals.
First aid (overview; defer to SDS):
Skin/eyes: Rinse with water for ≥15 min; remove contaminated clothing.
Inhalation: Move to fresh air; seek medical attention if symptoms persist.
Ingestion: Rinse mouth; seek medical advice.
Spill/leak: Absorb with inert material, collect in sealable container for disposal per institutional and local regulations.
Waste: Dispose as halogenated or non-halogenated organic waste per composition of solutions used; follow local regulations and SDS directions.
Solvent Selection
ABT-072 is a drug-like small molecule typically handled as a concentrated stock solution for screening.
Item-specific solubility data: Not specified for this item; refer to CoA/Spec Sheet.
Primary solvents for stocks: DMSO (anhydrous) is the first choice due to broad solvency for hydrophobic discovery compounds and biological compatibility at ≤1% v/v in assays.
Alternative solvents: DMF and NMP offer similar solvency but are less desirable in biological assays; ethanol or methanol may work for intermediate polarity. For aqueous work, co-solvent systems (e.g., 10–30% DMSO with buffer, or DMSO:PEG400:water blends) can help.
pH effects: If the compound is weakly basic/acidic, modest pH adjustments can enhance solubility once ionization is confirmed by pKa data (obtain from literature/CoA before applying).
Selection tips and comparisons (general):
DMSO vs ethanol: DMSO provides higher solubility and chemical stability for many heteroaromatics; ethanol offers easier removal but lower capacity.
DMF/NMP: Useful for method development or analytical sample prep; avoid in biological systems when possible due to cytotoxicity.
Aqueous buffers: Use only after a clear solubility profile is established; consider surfactants (e.g., 0.01–0.1% Tween 80) sparingly if needed, validating assay compatibility.
Practical workflow:
Start with 10–20 mM in dry DMSO, sonicate/warm gently (≤40 °C) if needed, filter (0.22 µm PTFE) to remove particulates, then dilute to working concentrations immediately before use.
Storage and Reconstitution
Item-specific storage and shipping conditions from Product Data:
Storage: Store at -20°C.
Shipped in: Ice chest + Ice pads.
Additional guidance (non-specification best practices):
Protect from moisture and light. If supplied as a solid, allow the container to equilibrate to room temperature in a desiccator before opening to prevent condensation.
For long-term storage, keep tightly sealed under inert atmosphere (e.g., nitrogen/argon) if feasible. Desiccant recommended.
Prepare concentrated DMSO stocks (e.g., 10–20 mM), sterile-filter if required for biological assays, and dispense into single-use aliquots to avoid repeated freeze–thaw.
Storage of solutions: Prefer -20°C for DMSO stocks. Document stability with periodic LC–MS/HPLC checks (e.g., at 1, 3, and 6 months). Avoid frost-free freezers with frequent temperature cycling.
Thawing/use: Thaw on ice or at room temperature, vortex to homogenize, and inspect for precipitation or discoloration. Discard if degradation is observed.
Research Use Note: For research use only.
Structure and Identity
Brief description: ABT-072 is a small-molecule research compound supplied for discovery and screening workflows. Item-specific structure fields were not provided in the Product Data.
SKU: A650104
Product name: ABT-072
CAS: 1132936-00-5
PubChem CID: 57775240 (literature identifier)
InChIKey: 422134 (as provided; note: truncated/atypical format in Product Data)
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.
Structural features (general/literature context):
ABT-072 is reported in the literature as a drug-like, heteroatom-containing small molecule typical of non-nucleoside viral polymerase inhibitors; the exact functional groups and ring systems should be verified from the referenced PubChem CID or the supplier’s CoA. This section is informational and not an item-specific specification.
2D structure (verbal description):
Not provided in the Product Data. Please consult the CoA/Spec Sheet or public databases (e.g., CID 57775240) for a definitive depiction and stereochemical annotation.
Synthetic Utility
As supplied, ABT-072 is a finished discovery compound rather than a synthetic building block or reagent.
Not typically used in bond-forming transformations or as a protecting group reagent.
Functional group manipulation of ABT-072 for analog synthesis would require de novo medicinal chemistry routes and is outside the normal use of the catalog item.
Useful perspectives (general):
If analog generation is desired, consider retrosynthetic disconnection to core scaffolds, followed by reassembly with diversified side chains. Such work should rely on peer-reviewed synthetic routes and not on refunctionalizing the finished compound.
For analytical derivatization (e.g., to improve detection), validate that any tagging chemistry does not perturb the property being measured (e.g., binding affinity).
Target Specificity
Only information explicitly provided in Product Data may be stated here.
Target/antigen: Not specified for this item; refer to CoA/Spec Sheet.
Mechanism/class: Not specified for this item; refer to CoA/Spec Sheet.
Species/cell line context: Not specified for this item; refer to CoA/Spec Sheet.
Note: Any literature attributions of target or mechanism should be confirmed independently and used outside of this item-specific tab.
Häufig gestellte Fragen
What is the purity of this product?
This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.
How should this product be stored?
Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.
How is this product shipped?
This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 1132936-00-5, the molecular formula is C24H27N3O5S, and the molecular weight is 469.55 g/mol. InChIKey XMZSTQYSBYEENY-RMKNXTFCSA-N.
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.
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