GANT58 - ≥98% , CAS No.64048-12-0

CAS: 64048-12-0 Cat. No.: G275375 Fórmula: C₂₄H₁₆N₄S Peso molecular: 392.48

GRADE & PURITY ≥98%

Synonyms

2,3,4,5-TETRA-(4-PYRIDYL)THIOPHENE | 2,3,4,5-tetra-(4-pyridyl)-thiophene | 2,3,4,5-tetra(4-pyridyl)thiophene | CHEBI:94284 | 4-(3,4,5-tri(pyridin-4-yl)thiophen-2-yl)pyridine | GANT58,NSC75503 | 4-(2,4,5-tripyridin-4-ylthiophen-3-yl)pyridine | GANT58, >=98

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Store at +4°C. The product can be stored for up to 12 months.

Specifications

Sinónimos

2,3,4,5-TETRA-(4-PYRIDYL)THIOPHENE | 2,3,4,5-tetra-(4-pyridyl)-thiophene | 2,3,4,5-tetra(4-pyridyl)thiophene | CHEBI:94284 | 4-(3,4,5-tri(pyridin-4-yl)thiophen-2-yl)pyridine | GANT58,NSC75503 | 4-(2,4,5-tripyridin-4-ylthiophen-3-yl)pyridine | GANT58, >=98

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Inhibits Hh signaling downstream of smo and sufu. IC 50 = 5 μM for glioma associated oncogene expression in MEFs.GANT58 is a Hedgehog signaling pathway inhibitor. GANT58 inhibits the hedgehog signaling pathway downstream of Smo. GANT58 inhibits Gli transc

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

ANTAGONIST

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

504758134

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758134

Sonrisas canónicas

C1=CN=CC=C1C2=C(SC(=C2C3=CC=NC=C3)C4=CC=NC=C4)C5=CC=NC=C5

IUPAC Name

4-(2,4,5-tripyridin-4-ylthiophen-3-yl)pyridine

InChIKey

USWLOKMMUTWFMD-UHFFFAOYSA-N

INCHI

1S/C24H16N4S/c1-9-25-10-2-17(1)21-22(18-3-11-26-12-4-18)24(20-7-15-28-16-8-20)29-23(21)19-5-13-27-14-6-19/h1-16H

Isómeros SMILES

C1=CN=CC=C1C2=C(SC(=C2C3=CC=NC=C3)C4=CC=NC=C4)C5=CC=NC=C5

Peso molecular

392.48

Reaxy-Rn

47834

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=47834&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Thiophenes Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Thiophene - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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

Objetivos asociados (humanos)

CYP3A4 Tclin Cytochrome P450 3A4 (1 Activities)

Discover Target: CYP3A4

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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A498 (42825 Activities)

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ACHN (49357 Activities)

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CAKI-1 (44928 Activities)

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COLO 205 (50209 Activities)

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DU-145 (51482 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-4 (44535 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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PANC-1 (6144 Activities)

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PC-3 (62116 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL-5 (47095 Activities)

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SK-OV-3 (52876 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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NCI/ADR-RES (33767 Activities)

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T47D (39041 Activities)

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EKVX (44102 Activities)

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NCI-H322M (45589 Activities)

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HCC 2998 (41480 Activities)

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HCT-116 (91556 Activities)

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HEK293 (82097 Activities)

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HOP-92 (41141 Activities)

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Hs-578T (29457 Activities)

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HepG2 (196354 Activities)

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NCI-H460 (60772 Activities)

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Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

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Plasmodium falciparum (966862 Activities)

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MEF (1005 Activities)

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NIH3T3 (5395 Activities)

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Shh Sonic hedgehog protein (356 Activities)

Discover Target: Shh

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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SARS-CoV-2 (38078 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO to 25 mM (with warming) and in ethanol to 25 mM (with warming)；≥27.65 mg/mL in DMSO; insoluble in H2O; ≥5.02 mg/mL in EtOH with gentle warming and ultrasonic
• Peso molecular: 392.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 392.11 Da
• Monoisotopic Mass: 392.11 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 449.000
• 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

No tested applications or protocols are provided in the Product Data for this item.

• Item-specific protocols

  • Not specified for this item; refer to CoA/Spec Sheet.

• General guidance (non-item-specific)

  • Establish dose–response curves in your assay system with proper vehicle controls.
  • Confirm solubility and stability of prepared stocks over the experimental timeframe (HPLC/LC–MS).
  • Document solvent composition, incubation time, and cell density (for cellular assays) to ensure reproducibility.

Researchers should develop and validate protocols suited to their specific models and instrumentation.

Biological Roles

• Scope

  • The Product Data do not specify biological targets, mechanisms, or pathways for this item. The following statements are general guidance on how small-molecule screening compounds are used in biological research and are not item-specific claims.

• General context for small-molecule tools (literature)

  • Bioactive tool compounds are employed to modulate cellular pathways in vitro to interrogate signaling cascades, transcriptional networks, and phenotypic outcomes. They are typically validated in mechanistic assays, with potency, selectivity, and off-target profiles characterized in the literature.
  • Experimental considerations include vehicle controls (e.g., DMSO), dose–response design, exposure time, and monitoring of cytotoxicity to distinguish on-target effects from nonspecific stress responses.

• Good practices

  • Confirm identity and purity prior to biological use (HPLC/LC–MS).
  • Verify solubility under assay conditions to avoid precipitation artifacts.
  • Use orthogonal assays (biochemical vs cellular) to substantiate mechanistic conclusions.

Note: No medical, diagnostic, or therapeutic use is intended. For research use only (from Product Data). For target- or pathway-specific roles of GANT58, consult primary literature and the CoA/Spec Sheet.

Buffer Applications

This item is not a buffering agent and has no specified role in buffer systems.

• Applicability

  • Not typically used to establish or maintain pH. No pKa/pH range or buffer recipes are provided.

• Practical note

  • When dosing into biological buffers, track the final percentage of organic cosolvent (e.g., DMSO) to maintain stable pH and osmolarity. Perform compatibility tests to ensure no precipitation or adsorption to plastics.

For buffer composition and stability with this compound, refer to assay-specific validation and the CoA/Spec Sheet.

Green Alternatives

While green chemistry typically addresses solvents and reagents, bioactive screening compounds like this item place the environmental impact mostly on solvent selection, waste minimization, and energy use.

• Greener solvent choices (general guidance)

  • Prefer water or buffered aqueous media with minimal DMSO where feasible.
  • If organic cosolvent is required, consider ethanol or 2-propanol over chlorinated solvents; ensure assay compatibility.
  • Avoid DMF/NMP unless necessary due to reproductive toxicity and difficult waste handling.

• Operational choices

  • Prepare concentrated stocks to minimize solvent volume while maintaining accurate dosing.
  • Use microplate formats to reduce per-experiment waste; segregate halogenated from non-halogenated waste.
  • Store at -20°C efficiently (sealed vials, desiccant, light protection if required) to prolong shelf life and reduce repeat synthesis/purchase.

• Example comparison (general)

  • DMSO vs ethanol as cosolvent: DMSO offers broader solvency and stability; ethanol is preferable from a green perspective but may limit achievable stock concentration and can affect membrane assays at higher percentages.

Ultimately, consult your EHS policies to balance assay performance with greener practices.

Pharmaceutical Uses

No pharmaceutical excipient or manufacturing role is specified for this item in the Product Data.

• Scope

  • Provided strictly for research use (from Product Data). Not for human or veterinary use. No pharmacopeial monograph, dosage form guidance, or GMP status is indicated.

• General considerations (non-item-specific)

  • When screening compounds are used in preformulation research, common vehicles include DMSO, PEG-containing systems, or cyclodextrins for solubilization in vitro. Any such use must be established by the researcher and is outside the scope of this catalog entry.

Consult CoA/Spec Sheet for any additional handling or form information relevant to formulation research.

Physical Properties

Item-specific physical constants have not been provided in the Product Data.

• Item-specific (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.

• Literature/general properties (for orientation only; confirm before use)

  • Melting point (literature): Not located here; consult primary references for CAS 64048-12-0.
  • Boiling point (literature): Not located here.
  • Density (literature): Not located here.
  • LogP/logD (literature/computed): Often reported for bioactive screening molecules; specific value not provided here.
  • Aqueous solubility: Frequently low for hydrophobic screening actives; DMSO is commonly used for stock solutions (literature practice). Actual solubility for this lot is not specified.
  • UV–Vis profile: Not specified for this item; refer to CoA/Spec Sheet.
  • Refractive index: Not applicable/typically not reported for solids; not specified here.

Note: Use the CoA/Spec Sheet for definitive specifications applicable to this catalog item and lot.

Quality and Grades

• Item-specific grade/purity (from Product Data)

  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

• Interpreting grades (general guidance)

  • Screening/compound library materials are typically provided at high chemical purity suitable for biochemical/biological screening. Exact assay methods (e.g., HPLC area%, NMR qNMR) and acceptance criteria must be confirmed on the CoA.
  • If “HPLC grade” is mentioned on a spec sheet for solvents, it refers to low UV-absorbing impurities and stringent filtration. For solids like GANT58, “≥98% (HPLC)” or qNMR assays may be used—verify with the CoA.

• Stabilizers and form

  • No stabilizer is listed in the Product Data. If a stabilizer, salt form, or solvate is employed, it will be declared on the CoA/Spec Sheet. Absence of such a note here does not guarantee absence—confirm per lot documentation.

• What to check on receipt

  • Identity confirmation: Match CAS, catalog number, and batch number; review spectral data if provided.
  • Purity: Verify reported analytical method (HPLC/UPLC, qNMR) and purity value.
  • Water content/residual solvents: Not specified for this item; refer to CoA/Spec Sheet.
  • Counter-ions/solvates/polymorph: Not specified for this item; refer to CoA/Spec Sheet.

Reaction and Applications

This product is supplied as a bioactive small molecule for research screening. It is not typically used as a synthetic reagent or catalyst. Accordingly, classical synthetic reaction applications (e.g., as a coupling partner, nucleophile, or ligand) are generally not relevant.

• Research application context (general/literature)

  • Compounds in this category are commonly used in cell-free or cell-based pathway-modulation studies, target engagement assays, or phenotypic screens. Solubility management, dosing accuracy, and vehicle controls (e.g., DMSO controls) are critical for interpretable results.
  • Assay modalities may include reporter gene assays, qPCR for pathway readouts, or biochemical binding/functional assays—specific validated applications for this item are not provided here and should be established by the user.

• Practical considerations

  • Prepare accurately quantified stocks (gravimetric or volumetric) and record the exact concentration.
  • Verify compound integrity over time by LC–MS or HPLC if experiments extend over days to weeks.
  • Use appropriate negative/positive controls as defined by the assay system.

For synthetic chemistry applications, consider more conventional building blocks; this item is primarily intended for screening and mechanistic research.

Reaction Conditions

Not typically applicable. This item is offered as a bioactive screening compound rather than as a reagent for chemical synthesis.

• If using in biological assays (general practices; not item-specific)
  • Stock solution preparation: Frequently in anhydrous DMSO; confirm actual solubility for this item.
  • Working concentrations: Determined empirically via dose–response; maintain consistent vehicle (e.g., ≤0.1–1% DMSO in final assay) to control for solvent effects.
  • Temperature and atmosphere: Standard ambient laboratory conditions for solution prep; protect from excessive heat and light if the CoA/SDS indicates.

For any synthetic transformations involving this molecule (e.g., probe conjugation), consult primary literature and establish conditions empirically after confirming structure and functional groups.

Safety and Handling

Safety data provided with this listing are minimal; defer to the SDS for authoritative guidance.

• GHS classification (from Product Data)

  • Signal Word: Not specified for this item; refer to SDS.
  • H-Statements: Not specified for this item; refer to SDS.
  • GHS Classification: Not specified for this item; refer to SDS.
  • Pictograms: Not specified for this item; refer to SDS.

• General laboratory precautions (good practice)

  • Handle in a chemical fume hood, avoid inhalation/ingestion/skin contact.
  • Wear appropriate PPE: lab coat, safety glasses, and suitable gloves (e.g., nitrile). Change gloves regularly when handling DMSO stocks as DMSO can facilitate dermal absorption.
  • Avoid contact with strong oxidizers, strong acids/bases until compatibility is verified (general precaution for organic small molecules).

• First-aid overview (consult SDS for details)

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

• Storage and transport

  • Storage: Store at -20°C (from Product Data). Keep container tightly closed, desiccated, and protected from light if noted on CoA/SDS.
  • Shipping: Ice chest + ice pads (from Product Data). Do not refreeze-thaw repeatedly once received; aliquot if necessary.

Always review the product-specific SDS prior to use.

Solvent Selection

GANT58 is a small-molecule screening compound; detailed solubility data are not provided for this item. The following are general, literature-level practices for bioactive small molecules and should be verified experimentally.

• Typical solvent choices (literature practice)

  • DMSO: Frequently used to prepare concentrated stock solutions (e.g., 10–20 mM). Offers broad solvency for hydrophobic molecules; mix into aqueous assay buffers with vigorous pipetting to avoid precipitation.
  • DMF or NMP: Alternatives for difficult-to-dissolve compounds; consider toxicity and handling constraints.
  • Ethanol or isopropanol: Sometimes acceptable for lower stock concentrations; ensure assay compatibility.
  • Aqueous buffers: Many hydrophobic screening compounds exhibit low intrinsic water solubility. Use cosolvents (DMSO ≤0.1–1% v/v final) or surfactants as assay-appropriate.

• Polarity/miscibility (general)

  • DMSO is fully miscible with water and common organic solvents, easing serial dilutions.
  • Avoid chlorinated solvents in biological assay prep when possible; they may extract plastics and pose disposal burdens.

• Practical tips

  • Warm gently (room temperature) and sonicate to aid dissolution; avoid prolonged heating.
  • Filter through 0.2 µm PTFE if particulate persists and if the compound is not adsorbed.
  • Document final cosolvent percentage in assays to ensure reproducibility.

For definitive solubility and compatibility of this specific lot, consult the CoA/Spec Sheet and perform a small-scale solubility check.

Storage and Reconstitution

• Item-specific storage and shipping (from Product Data)

  • Storage Conditions: Store at -20°C.
  • Shipped In: Ice chest + Ice pads.

• Container and handling

  • Keep tightly sealed in the original container. Minimize headspace and moisture ingress; use desiccant if appropriate. Protect from repeated freeze–thaw by preparing single-use aliquots upon first opening.

• Reconstitution (general guidance; not an item-specific specification)

  • Common approach for screening compounds: dissolve in anhydrous DMSO to prepare a concentrated stock (e.g., 10–20 mM), then dilute into assay media while keeping final DMSO low (often ≤0.1–1% v/v). Actual solubility and stability for this item are not specified; verify experimentally and consult the CoA/Spec Sheet.
  • Mix thoroughly (vortex/sonicate briefly) and, if necessary, warm gently to room temperature to aid dissolution. Avoid prolonged heating or exposure to strong light unless stability is confirmed.

• Stability monitoring

  • Track storage time and conditions; if extended use is anticipated, confirm integrity by HPLC/LC–MS at intervals.

For definitive instructions specific to this lot (including any light sensitivity or hygroscopicity), refer to the CoA and SDS.

Structure and Identity

Brief description: GANT58 is listed as a small-molecule research compound within our small-molecule and compound library category. Item-specific identifiers are limited in the provided Product Data.

• Item-specific (from Product Data)

  • SKU: G275375
  • Product Name: GANT58
  • CAS: 64048-12-0
  • InChIKey: 368353 (provided as-is in Product Data)
  • 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 (general/literature context; not item-specific specs)

  • GANT58 is referenced in the literature as a small-molecule tool used in pathway-modulation studies. Exact atom connectivity, functional groups, and stereochemistry should be confirmed from the certificate of analysis (CoA) or a trusted structural database corresponding to CAS 64048-12-0.

• 2D structure (descriptive, literature-level)

  • A 2D depiction and definitive identifiers (canonical SMILES, InChI, full InChIKey) are recommended to be verified prior to cheminformatics use, screening library enumeration, or computational modeling. Consult CoA/Spec Sheet for authoritative structural identity.

Synthetic Utility

This compound is supplied as a finalized small-molecule screening tool and is not typically leveraged as a synthetic building block.

• Applicability

  • Lacks declared functional handles or protecting-group patterns for routine synthetic diversification in this listing. Without a disclosed structure and reactivity profile, proposing transformations would be speculative.

• General guidance

  • If analog development or SAR is of interest, consult the primary literature for the disclosed structure corresponding to CAS 64048-12-0 and design appropriate synthetic routes based on confirmed functional groups.
  • For derivatization (if permitted by IP and intended use), verify functional group tolerance and stability via small-scale scouting reactions and analytical monitoring (HPLC/LC–MS, NMR).

For routine synthetic chemistry tasks, consider purchasing dedicated building blocks with clearly defined reactivity and specifications.

Target Specificity

No target specificity information is provided in the Product Data for this item.

• Item-specific status

  • Target, binding partners, enzyme/receptor class, selectivity data, and potency metrics are not specified for this item; refer to CoA/Spec Sheet.

• User guidance

  • If target information is required, consult primary literature for CAS 64048-12-0 and validate in-house with orthogonal assays (biochemical and cellular) to confirm specificity under your experimental conditions.

Preguntas frecuentes

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 64048-12-0, the molecular formula is C24H16N4S, and the molecular weight is 392.48 g/mol. InChIKey USWLOKMMUTWFMD-UHFFFAOYSA-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.