STD1T - Moligand™, ≥98% , CAS No.893075-58-6

CAS: 893075-58-6 Cat. No.: S646747 Formule: C₁₉H₁₉N₃O₄S₂ Poids moléculaire: 417.50 PubChem CID: 17254167

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-(2-((5-(Thiophen-2-yl)isoxazol-3-yl)methoxy)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

STD1T is a deubiquitinase USP2a inhibitor with an IC 50 of 3.3 μM in Ub-AMC Assay.

In Vitro

STD1T inhibits USP2a enzymatic activity in a concentration dependent manner. STD1T shows selective inhibition of USP2a vs. USP7 at the concentrations of 10 µM and 2000 µM, respectively. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonymes

2-(2-((5-(Thiophen-2-yl)isoxazol-3-yl)methoxy)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

STD1T is a deubiquitinase USP2a inhibitor with an IC 50 of 3.3 μM in Ub-AMC Assay.

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

INHIBITOR

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: C1CCC2=C(C1)C(=C(S2)NC(=O)COCC3=NOC(=C3)C4=CC=CS4)C(=O)N
• IUPAC Name: 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• InChIKey: NRPUXFKWYPJDFT-UHFFFAOYSA-N
• INCHI: 1S/C19H19N3O4S2/c20-18(24)17-12-4-1-2-5-14(12)28-19(17)21-16(23)10-25-9-11-8-13(26-22-11)15-6-3-7-27-15/h3,6-8H,1-2,4-5,9-10H2,(H2,20,24)(H,21,23)
• Isomères SMILES: C1CCC2=C(C1)C(=C(S2)NC(=O)COCC3=NOC(=C3)C4=CC=CS4)C(=O)N
• PubChem CID: 17254167
• Poids moléculaire: 417.50

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxamides
• Alternative Parents: N-arylamides Vinylogous amides Isoxazoles Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiophene carboxamide - N-arylamide - Azole - Isoxazole - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Primary carboxylic acid amide - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxide - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
• 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)

USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)

Discover Target: USP2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : 62.5 mg/mL (149.70 mM; Need ultrasonic)
• Sensibilité: Light sensitive
• Poids moléculaire: 417.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 417.082 Da
• Monoisotopic Mass: 417.082 Da
• Topological Polar Surface Area: 164.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 581.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Catalog-validated application protocols are not provided for this item, and none are claimed.

General handling protocols for screening compounds (not item-specific)

• Stock solutions: Prepare in anhydrous DMSO (e.g., 10–50 mM) if solubility allows. Vortex and sonicate briefly; warm gently (≤40 °C) if needed. Filter if clarity is required.
• Aliquoting: Dispense single-use aliquots (e.g., 10–50 µL) in low-binding tubes or plates to avoid repeated freeze–thaw cycles.
• Working solutions: Dilute into assay buffer immediately before use, keeping final DMSO within assay-compatible limits (commonly 0.1–1.0% v/v).
• Stability checks: Periodically assess by LC–MS or HPLC for degradation in DMSO and in buffer at assay temperature/time.
• Cell-based assays: Consider adsorption to plastics and serum binding; include vehicle controls and, where appropriate, detergent controls to mitigate aggregation artifacts.

Item-specific recommended dilutions, positive controls, and detection parameters: Not specified for this item; refer to CoA/Spec Sheet.

Biological Roles

Item-specific biological role/function

• Not specified for this item; refer to CoA/Spec Sheet. No target, pathway, or mechanism annotations are provided in the product data.

General guidance for library compounds (not item-specific)

• Compounds in screening libraries are typically designed or curated to span diverse chemotypes and physicochemical space to probe protein targets, enzymes, receptors, or cellular phenotypes. Any observed biological role (e.g., enzyme inhibition, receptor modulation) must be experimentally established for the exact structure and lot.
• Prior to mechanistic conclusions, confirm identity and purity, then replicate activity across concentration ranges with appropriate controls (vehicle, counter-screens for aggregation, and orthogonal assays).
• Evaluate liabilities common to small molecules: colloidal aggregation, redox activity, fluorescence interference, metal chelation, or covalent reactivity. Employ detergent, dynamic light scattering, redox/fluorescence interference panels, or time-dependent inhibition tests as needed.

Research use limitation

• For research use only. No clinical or diagnostic claims are made or implied for this product.

Buffer Applications

This product is a discrete small molecule and is not a buffering agent. Therefore, classical buffer system guidance (pKa, buffering range, preparation recipes) does not apply.

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

• Prepare compound stocks in DMSO (common practice), then dilute into assay buffers (e.g., PBS, HEPES, Tris) keeping final DMSO ≤0.1–1.0% v/v as compatible with your assay.
• If the molecule is ionizable and you know its pKa values from the structure, select buffer pH at least ±1 unit away from the compound’s pKa to minimize ionization-state changes during the assay unless ionization is required for solubility.
• Use low-binding plastics or glass vials to reduce adsorption losses with hydrophobic compounds. Include 0.01–0.05% non-ionic surfactant when compatible to mitigate nonspecific binding and aggregation artifacts.

Item-specific pKa and buffer compatibility: Not specified for this item; refer to CoA/Spec Sheet.

Green Alternatives

Context

• Because this SKU represents a discrete small molecule (not a bulk solvent or common reagent), the concept of a greener “alternative” focuses on handling and solvent choices rather than replacing the compound itself.

Greener handling strategies (general guidance)

• Prefer aqueous assay buffers with minimal DMSO carryover (≤0.1–0.5% v/v) when biological assays tolerate it.
• Use lower-toxicity co-solvents (ethanol or glycerol-water mixtures) where compatible, acknowledging solubility tradeoffs.
• Minimize waste by preparing concentrated aliquots to reduce repeated thaw cycles and discards.
• Implement microscale screening to cut solvent consumption and waste streams.

Solvent comparison (general; not item-specific)

• DMSO vs ethanol
  • DMSO: Superior solvency; higher EHS burden in large-scale use; hygroscopic.
  • Ethanol: Renewable feedstock, better EHS profile; may limit solubility.

Lifecycle considerations

• Confirm stability for refrigerated/−20 °C storage to reduce rush shipments and dry ice usage. Consolidate orders for fewer shipments when possible.

Note

• No item-specific greener substitute can be recommended without structural information and application context. Prioritize solvent and process optimization to meet green chemistry goals.

Pharmaceutical Uses

Formulation/excipient status

• No pharmacopeial status or excipient role is provided. This product is offered strictly for research use as a small-molecule library member.

Manufacturing and development context (general; not item-specific)

• If activity is observed and structure confirmed, pre-formulation screening typically evaluates solubility across pH, pKa, lipophilicity, hygroscopicity, and solid-state form (salt/solvate/polymorph). Such studies are outside the scope of this catalog entry and require complete structural data.
• Early discovery teams often maintain DMSO stock solutions (e.g., 10 mM) and perform stability studies (freeze–thaw cycling, bench-top stability) to inform handling in HTS and follow-up assays.

Regulatory and use limitations

• For research use only. Not for human or veterinary use, not for diagnostic procedures, and not intended for incorporation into finished pharmaceuticals.

Item-specific formulation guidance, compendial references, and impurity limits: Not specified for this item; refer to CoA/Spec Sheet.

Physical Properties

Item-specific properties

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

General guidance for library compounds (literature/practice, not item-specific)

• Many screening compounds are supplied as solids and are commonly dissolved in anhydrous DMSO to make 10–50 mM stocks; aqueous solubility can vary widely with structure and pH.
• If the compound contains ionizable groups, solubility can often be improved by adjusting pH or by co-solvents (DMSO, DMF, ethanol) and gentle warming (<40 °C). Avoid prolonged heating or basic conditions until stability is verified from CoA or stress tests.
• LogP/logD, pKa, and intrinsic solubility should be verified from the structural record (SMILES/InChI) or measured experimentally before quantitative assays.

Notes

• Absent an item-specific structure and analytics, treat all numeric values as unknown until verified. Always consult the lot-specific CoA for definitive physical data relevant to assay planning.

Quality and Grades

Grade: Moligand™ (as provided)

What this typically implies (general, not item-specific)

• Moligand™ branding indicates suitability for small-molecule screening, target engagement studies, and medicinal chemistry hit validation workflows. Such materials are usually provided with identity confirmation (e.g., LC–MS, sometimes NMR) and a purity specification appropriate for discovery screening. Exact analytical methods, thresholds, and acceptance criteria are lot-specific.

Item-specific notes

• Purity/assay, water content, residual solvents, metal content, and stabilizers: Not specified for this item; refer to CoA/Spec Sheet.
• Appearance and form (solid, solution, salt form): Not specified for this item; refer to CoA/Spec Sheet.

Practical guidance

• For quantitative biology or biophysics, verify purity and identity against the accompanying CoA prior to use. If your application is chromatography- or spectroscopy-sensitive, check UV cutoff and residual solvent profile on the CoA.
• If the compound is salt-form or contains counter-ions, correct concentrations by molecular weight on the CoA.
• For SAR or medicinal chemistry, request structural data (SMILES/SDF) and analytical chromatograms to ensure lot-to-lot continuity.

Documentation

• Certificate of Analysis (CoA) and Spec Sheet are the authoritative sources for grade-specific acceptance criteria and testing results. Contact Aladdin Scientific to obtain the lot documents corresponding to your SKU S646747.

Reaction and Applications

Applicability

• This product is positioned as a Moligand™ small-molecule library member for screening and target engagement studies rather than as a general synthetic reagent.

Research applications (general; not item-specific)

• Biochemical and biophysical screening: Use as a library entry in binding, enzymatic, or phenotypic assays to discover hits. Data generated can inform structure–activity relationships once the precise structure is confirmed via CoA.
• Chemical biology: Probe-based assay development, thermal shift assays (DSF), microscale thermophoresis (MST), or surface plasmon resonance (SPR) when solubility and stability are adequate in the assay matrix.
• Informatics: With the provided CAS/CID, retrieve the structure (if available) to compute descriptors (cLogP, TPSA) and predict ADME-like properties that guide assay conditions.

Not typically applicable

• Named reactions or catalysis roles are not generally relevant without a known functional group profile. If the intent is synthetic elaboration, obtain the structural file and assess reactivity (e.g., presence of halides for cross-coupling, amines for acylation, etc.).

Practical tips

• Ensure compound identity/purity align with the CoA before hit triage. Aliquot DMSO stocks to avoid freeze–thaw degradation.
• Track lot numbers and solution age; many small molecules show time-dependent degradation in DMSO/water mixtures. Validate by LC–MS before critical assays.

Reaction Conditions

Item-specific reaction conditions are not applicable for this product because it is supplied as a screening library compound rather than a reagent, and its chemical structure has not been provided in this listing.

General guidance (not item-specific)

• If you plan to derivatize the compound after obtaining its structure, select reaction conditions based on its functional group inventory. For example:
  • Cross-coupling (if aryl/vinyl halides present): Pd-catalyzed Suzuki–Miyaura in aqueous organic solvents (e.g., dioxane/water, 60–100 °C) with boronic acids/esters.
  • Amide coupling (if amine/acid present): HATU/EDC/HOBt/DIC protocols in DMF/DCM with base (DIPEA), 0–25 °C.
  • Reductions (if nitro/carbonyl present): Chemoselective reductions using hydrogenation (Pd/C) or hydride reagents (NaBH4 for aldehydes/ketones).
• Always run small-scale scouting reactions and monitor by LC–MS. Confirm that any salt forms are accounted for in stoichiometry.

For assay preparation conditions

• Prepare solutions in dry DMSO where compatible, confirm concentration by UV or quantitative NMR if standards are available. Filter sterilize for cell-based assays as needed.

Item-specific optimal solvents, temperatures, catalysts, and yields: Not specified for this item; refer to CoA/Spec Sheet.

Safety and Handling

Primary safety information (item-specific)

• GHS classification: Not specified for this item; refer to SDS.
• Signal word / H-statements / pictograms: Not specified for this item; refer to SDS.

Storage and shipping

• Storage conditions: Store at −20 °C (as provided in product data).
• Shipped in: Ice chest + ice pads (as provided). Allow package to equilibrate to room temperature in sealed container to prevent condensation, then transfer to −20 °C.

General laboratory precautions (not item-specific; defer to SDS as authoritative)

• Handle in a chemical fume hood, use appropriate PPE: lab coat, safety glasses, and suitable gloves (e.g., nitrile). Avoid inhalation of dust or aerosols and direct skin contact.
• Incompatibilities are unknown without structure; as a precaution, avoid strong oxidizers, strong acids/bases, and reactive reducing agents until compatibility is confirmed.
• If supplied as a dry solid, minimize exposure to ambient humidity. If supplied in DMSO, avoid repeated freeze–thaw; aliquot upon receipt.

First aid (general)

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

Waste disposal

• Dispose according to institutional and local regulations for organic laboratory chemicals; the exact code depends on structure and solvent matrix.

Solvent Selection

Item-specific solvent preferences

• Solubility and preferred solvents: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for small-molecule screening compounds (not item-specific)

• Stock preparation: DMSO is the standard solvent for discovery libraries due to broad solubilizing power and assay compatibility at ≤1% v/v in most biochemical assays.
• Alternative solvents: DMF and ethanol can aid dissolution; aqueous buffers with co-solvent (0.1–10% DMSO) may be used if the compound is sufficiently polar or ionizable. For very lipophilic compounds, add non-ionic surfactants (e.g., 0.01–0.1% Tween-80 or Pluronic F-127) cautiously, verifying assay tolerance.
• pH effects: For amines or acids, adjust buffer pH to favor the ionized state to enhance solubility, then back-dilute into assay medium. Confirm stability across the chosen pH range.

Comparison snapshot (general)

• DMSO: Highest solvency; hygroscopic; may affect cell membranes at >0.5–1%.
• Ethanol: Volatile, compatible with many cell assays at ≤0.5%; lower solvency than DMSO.
• Aqueous buffers: Ideal for final assay delivery; limited by intrinsic solubility and ionization state.

Tips

• Warm gently (≤40 °C) and vortex/sonicate to aid dissolution. Filter through 0.22 µm if solution clarity is required and compound stability permits.

Storage and Reconstitution

Storage conditions (item-specific)

• Store at −20 °C (as provided). Shipments are made in an ice chest with ice pads. Upon receipt, inspect the container for integrity, allow to equilibrate to room temperature while sealed to prevent condensation, then return to −20 °C storage.

Stability

• Shelf-life, hygroscopicity, and light sensitivity: Not specified for this item; refer to CoA/Spec Sheet.

Reconstitution and aliquoting (general; not item-specific)

• If supplied as a solid: Bring to room temperature in a desiccator before opening. Prepare a concentrated stock in anhydrous DMSO (commonly 10–50 mM if soluble). Mix thoroughly and, if necessary, gently warm (≤40 °C) or sonicate. Avoid exposure to strong light until photostability is known.
• If supplied as a DMSO solution: Mix gently, then aliquot immediately into low-binding vials to minimize freeze–thaw. Store aliquots at −20 °C and protect from moisture.

Use and handling

• Before critical experiments, confirm concentration and purity by analytical methods (e.g., LC–MS, quantitative NMR) appropriate to your assay.
• Track preparation date and number of freeze–thaw cycles for each aliquot; discard degraded solutions.

Item-specific stabilizers, recommended diluents, and solution stability windows: Not specified for this item; refer to CoA/Spec Sheet.

Structure and Identity

Brief overview: STD1T (SKU S646747) is supplied as a Moligand™ small-molecule library member intended for research and screening workflows. Limited structural data are provided for this catalog entry.

• CAS: 893075-58-6
• PubChem CID: 17254167
• InChIKey: 246175 (as provided; note this is shorter than a standard 27-character InChIKey)
• 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

• Item-specific functional groups, ring systems, stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.

Interpretive notes (general)

• Without a SMILES/InChI or formula, a precise 2D description cannot be given. For Moligand™ library members, structures are typically drug-like small molecules complying with common screening filters (e.g., Lipinski-style rules), but users should consult the exact structure on the CoA or supplier structure file before use in SAR or mechanistic studies.
• If you require a structural confirmation package (NMR/LC–MS), request the current CoA/Spec Sheet associated with your lot. These documents will provide definitive identifiers and any available analytical traces.

Synthetic Utility

Reagent role

• This product is not positioned as a general synthetic reagent or building block; it is a Moligand™ screening compound. Without the disclosed structure, synthetic transformations cannot be recommended.

General considerations if synthetic modification is intended (not item-specific)

• Obtain the structural file (SMILES/SDF) and assess functional handles (e.g., aryl halides for cross-coupling, amines/phenols for acylation/alkylation, nitriles/esters for reductions or hydrolysis).
• Verify stability under proposed conditions by microscale tests. Some heteroaromatics or electrophiles may be base-/acid-sensitive; others may undergo redox or nucleophilic degradation.
• If the compound is a salt (e.g., HCl salt of an amine), normalize stoichiometry and consider free-base/acid generation before derivatization.

Procurement and IP

• Check freedom-to-operate and any license notes attached to the library compound before scale-up synthesis or structural derivatization for SAR.

Item-specific functional groups, protecting-group strategy, and reactivity profile: Not specified for this item; refer to CoA/Spec Sheet.

Target Specificity

Target, epitope, and specificity data are not provided for this product. As a Moligand™ small-molecule library compound, STD1T is not associated with a predefined biological target in this catalog entry.

• Target name: Not specified for this item; refer to CoA/Spec Sheet.
• Mechanism/class: Not specified for this item; refer to CoA/Spec Sheet.
• Species reactivity: Not applicable.

Notes

• If activity against a specific protein or pathway has been observed in your laboratory, validate with orthogonal assays and counter-screens for assay interference (e.g., redox cycling, aggregation, fluorescence quenching).
• Record lot numbers in all datasets to ensure traceability between biological results and the exact material used.