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Descripción general

Dehydrocrenatidine, a natural alkaloid, is a specific JAK inhibitor. Dehydrocrenatidine inhibits voltage-gated sodium channels and ameliorates mechanic allodia in a rat model of neuropathic pain.

In Vitro

Dehydrocrenatidine inhibits JAK-STAT3 dependent DU145 and MDA-MB-468 cell survival and induces cell apoptosis. Dehydrocrenatidine inhibits JAKs-JH1 domain over-expression induced STAT3 and STAT1 phosphorylations. Dehydrocrenatidine diminishes IL-6, IFNα and IFNγ stimulated STAT3 phosphorylation as well as constitutive STAT3 phosphorylation. DHCT suppresses both tetrodotoxin-resistant (TTX-R) and sensitive (TTX-S) voltage-gated sodium channel (VGSC) currents with IC 50 values of 12.36 µM and 4.87 µM, respectively. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Dehydrocrenatidine inhibits JAK-STAT3 dependent DU145 and MDA-MB-468 cell survival and induces cell apoptosis. Dehydrocrenatidine inhibits JAKs-JH1 domain over-expression induced STAT3 and STAT1 phosphorylations . Dehydrocrenatidine diminishes IL-6, IFNα and IFNγ stimulated STAT3 phosphorylation as well as constitutive STAT3 phosphorylation . DHCT suppresses both tetrodotoxin-resistant (TTX-R) and sensitive (TTX-S) voltage-gated sodium channel (VGSC) currents with IC 50 values of 12.36 µM and 4.87 µM, respectively. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Especificaciones

Sinónimos

Mecanismos bioquímicos y fisiológicos

Dehydrocrenatidine, a natural alkaloid, is a specific JAK inhibitor. Dehydrocrenatidine inhibits voltage-gated sodium channels and ameliorates mechanic allodia in a rat model of neuropathic pain.

Condiciones de almacenamiento de almacenamiento

Protected from light,Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Tipo de acción

ACTIVATOR

Nombres e identificadores

Sonrisas canónicas

COC1=CC=CC2=C1NC3=C2C(=CN=C3C=C)OC

IUPAC Name

1-ethenyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole

InChIKey

LDWBTKDUAXOZRB-UHFFFAOYSA-N

INCHI

1S/C15H14N2O2/c1-4-10-15-13(12(19-3)8-16-10)9-6-5-7-11(18-2)14(9)17-15/h4-8,17H,1H2,2-3H3

Isómeros SMILES

COC1=CC=CC2=C1NC3=C2C(=CN=C3C=C)OC

CAS alternativo

65236-62-6

PubChem CID

5318875

Términos de entrada MeSH

dehydrocrenatidine

Peso molecular

254.28

Documentación

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Datos avanzados

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Alkaloids and derivatives
  - Clase Harmala alkaloids

Kingdom	Organic compounds
Superclass	Alkaloids and derivatives
Clase	Harmala alkaloids
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Harmala alkaloids
Alternative Parents	Beta carbolines Indoles Anisoles Alkyl aryl ethers Pyridines and derivatives Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Harman - Beta-carboline - Pyridoindole - Indole - Indole or derivatives - Anisole - Phenol ether - Alkyl aryl ether - Pyridine - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Descripción	This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
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. DOI: 10.1186/s13321-016-0174-y

Estructura 3D

Objetivos asociados (humanos)

SK-OV-3 (52876 Activities)

Explore this target

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

Objetivos asociados (no humanos)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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

Mecanismos de acción

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	254.280 g/mol
XLogP3	3.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	254.106 Da
Monoisotopic Mass	254.106 Da
Topological Polar Surface Area	47.100 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	336.000
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

Calculadoras de soluciones

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Reseñas

Application Protocols

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

General workflow suggestions (informational, not item-specific):

DMSO stock preparation: Prepare a defined-concentration stock (e.g., 10–50 mM), vortex to dissolve completely, then filter (0.2 μm PTFE) if required for sensitive assays. Aliquot and store at −80°C protected from light.
Assay dilution: Add stock to assay buffer to achieve the desired final concentration, keeping DMSO ≤1% v/v unless otherwise validated. Mix thoroughly and visually confirm clarity.
Plate handling: Use low-binding plates/tubes for hydrophobic compounds; pre-equilibrate plates with buffer to minimize adsorption.
Documentation: Record lot number, stock concentration, solvent, preparation date, and storage conditions in ELN/LIMS.

For method-specific protocols (e.g., enzyme assays, cell-based readouts), adapt standard operating procedures to this compound after confirming solubility and stability in the chosen system.

Biological Roles

The Product Data do not provide biological function, pathway involvement, or target interactions for Dehydrocrenatidine. As supplied, this product is intended strictly for research use only.

General guidance for small-molecule library members (informational, not item-specific):

Potential uses include exploratory studies in chemical biology, target identification workflows, phenotypic screening, and structure–activity relationship (SAR) development when supported by appropriate controls and orthogonal assays.
If using the compound as a putative probe, best practices include confirming purity/identity, establishing concentration–response behavior with replicate measurements, and performing counter-screens to exclude assay interference or aggregate-based artifacts.
Consider physicochemical profiling (solubility, stability, lipophilicity) to anticipate permeability and non-specific binding in cell-based systems; incorporate appropriate vehicle controls (e.g., 0.1–1% DMSO).

Important note:

No clinical or therapeutic claims are made or implied. Any biological insights derived must be validated independently, and the compound should not be used for diagnostic, therapeutic, or in vivo applications without appropriate regulatory clearance and safety evaluation.

Buffer Applications

This product is not a buffering agent, and no buffer-system specifications are provided in the Product Data.

Typical use in buffered systems (general): When preparing assay solutions, the compound may be diluted from an organic stock (e.g., DMSO) into a biological buffer (PBS, HEPES, Tris) at low final organic solvent percentages to maintain solubility without perturbing buffer capacity.
Practical advice:
- Verify absence of precipitation upon dilution into the chosen buffer at the working concentration.
- Pre-wet plasticware with buffer containing the same co-solvent fraction to reduce adsorption losses for hydrophobic analytes.

For actual buffer recipes, pH ranges, and ionic strengths, consult standard biochemistry references; these are not specific to this item.

Green Alternatives

This item is a discrete small-molecule library member rather than a process solvent or auxiliary; green chemistry substitution is typically not applicable in the same sense as for solvents or reagents.

Context and practical guidance (general):

If the compound is used as a probe or reference, “greener” alternatives would mean choosing a different probe with similar assay utility but superior safety or environmental profile—this is inherently project-specific and data-driven.
For solution preparation and handling, consider greener solvent choices where compatible with solubility and stability:

Comparison (general solvent context):

DMSO vs. DMF: Prefer DMSO for biocompatibility and lower hazard classification in many settings; avoid DMF when not necessary due to reproductive toxicity concerns.
Ethyl acetate vs. dichloromethane: Prefer ethyl acetate for extractions when feasible; it is less chlorinated and has a more favorable environmental profile.
2-MeTHF vs. THF: For preparative transformations involving this compound (if any), 2-MeTHF offers improved sustainability and lower peroxide propensity than THF, with similar solvency in many cases.

Operational considerations:

Minimize material usage by microscale assays and plate-based workflows.
Implement closed-vial handling, cold-chain consolidation, and batch aliquoting to reduce waste from degradation and repeated thawing.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation use is specified for this item in the Product Data.

General note (research-only context):

Compounds in small-molecule libraries are commonly used for discovery-stage research, screening, and analytical reference purposes. They are not intended for incorporation into finished dosage forms.
If evaluating preformulation properties in a research context, consider assessing:
- Solid-state form (polymorph, solvate/hydrate) and thermal behavior (DSC/TGA).
- Solution stability across pH and oxidative conditions, and potential for photolysis (item is to be protected from light).
- Compatibility with typical lab vehicles (e.g., PEG400, Captisol, co-solvent systems) strictly for non-clinical studies.

Regulatory disclaimer:

For research use only. Not for human or veterinary use, diagnostic procedures, or clinical applications.

Physical Properties

Item-specific physicochemical specifications are not provided in the Product Data and should be confirmed on the CoA/Spec Sheet for the shipped lot.

Appearance: 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.
LogP/logD: Not specified for this item; refer to CoA/Spec Sheet.
pKa: Not specified for this item; refer to CoA/Spec Sheet.

General handling considerations for small-molecule research compounds (informational, not item-specific):

Many heteroaromatic research compounds are sparingly soluble in water but dissolve in polar aprotic organics (e.g., DMSO, DMF, acetonitrile) or alcohols. Validate solubility and stability experimentally before preparing assay stocks.
If hygroscopicity or polymorphism is a concern, equilibrate samples in a desiccator prior to weighing and record conditions for reproducibility.
Verify UV-vis absorbance characteristics empirically prior to use as a reference standard in spectrophotometric assays.

Quality and Grades

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

Guidance on interpreting typical grades (general, not item-specific):

Research grade: Suitable for discovery chemistry, screening, and mechanistic studies. Purity is usually verified by HPLC/LC-MS, but UV-cutoff/trace metals are typically not controlled to chromatography-grade specs.
Analytical/HPLC grade (when applicable): Tight control of UV absorbance and trace impurities, intended for analytical separations or spectroscopic work.
Salt form/solvate/hydrate: If applicable, confirm on the CoA to correctly calculate molar concentrations; record water or counterion content for accurate dosing.

Best practices for quality assurance:

Request and review the lot-specific CoA for purity method (e.g., HPLC area%, qNMR, GC), residual solvents, and identity confirmation (NMR/MS).
For critical applications (e.g., biophysical binding assays), perform incoming QC: orthogonal purity (HPLC and NMR), verify mass, and check for decomposition after dissolution stability studies (e.g., 24–72 h at assay temperature).
Document any reprocessing (trituration, recrystallization) performed in-house, along with new analytical data, to maintain traceability.

Reaction and Applications

This product is listed under a small-molecule and compound library category. No specific synthetic or application notes are provided in the Product Data for Dehydrocrenatidine. The following guidance reflects common research uses for library compounds (informational, not item-specific):

Chemical biology and screening:
- Preparation of DMSO stocks (e.g., 10–50 mM) for high-throughput screening (HTS), biochemical assays, or phenotypic profiling.
- Use as a reference or spike-in control in LC-MS method development and retention modeling when structurally appropriate.
Analytical applications:
- Calibration or system suitability checks in chromatographic methods after verifying purity and stability.
- Impurity profiling and degradation pathway studies under forced conditions (acid/base, oxidative, photolytic) to inform handling.
Synthetic context:
- While not supplied as a reagent, library compounds can be used as substrates in reactivity mapping or late-stage functionalization studies, provided compatibility with reaction conditions is verified.

Practical tips:

Confirm identity and purity prior to screening to avoid false positives/negatives.
Conduct small-scale solubility and stability assessments in intended assay media (e.g., buffer with co-solvent) and establish a clear dilution protocol.
Record exact lot numbers and preparation parameters in ELN/LIMS for traceability across campaigns.

Reaction Conditions

No reaction conditions or transformation data are provided in the Product Data for this item, and it is not offered as a reagent. Consequently, there are no item-specific conditions to report.

General guidance for handling small molecules in experimental workflows (informational, not item-specific):

Stock preparation: Dissolve in a suitable solvent (often DMSO for screening) at a defined concentration. Filter if needed (0.2 μm PTFE) and aliquot to minimize freeze–thaw.
Stability checks: Evaluate stability by LC or qNMR after exposure to intended conditions (e.g., 24–72 h at room temperature or assay temperature, under ambient light vs. protected) since this item should be protected from light.
Forced degradation studies: For method development, subject small quantities to acid/base hydrolysis, oxidative stress (H2O2), and thermal stress; document degradation kinetics to select appropriate storage and analytical conditions.

Note: If you intend to use this compound as a substrate or reagent, obtain structural details and consult the primary literature for precedent specific to the compound’s functional groups.

Safety and Handling

Safety classification for this catalog item is not specified in the Product Data. Always consult the product SDS for authoritative hazard, precautionary, and first-aid information.

GHS classification: Not specified for this item; refer to SDS.
Signal word: Not specified for this item; refer to SDS.
Hazard statements (H-codes): Not specified for this item; refer to SDS.
Pictograms: Not specified for this item; refer to SDS.

General laboratory precautions (informational, not item-specific):

Use in a fume hood. Avoid inhalation of dust or vapors and prevent skin/eye contact.
PPE: laboratory coat, safety glasses or face shield, and suitable chemical-resistant gloves (e.g., nitrile). Change gloves regularly and immediately upon contamination.
Incompatibilities: Until specific data are available, segregate from strong oxidizers and acids/bases; avoid prolonged exposure to light/heat as a conservative measure.
First aid (general): On skin contact, wash with soap and water. For eye exposure, rinse with water for at least 15 minutes and seek medical attention. If inhaled, move to fresh air; if ingested, rinse mouth and seek medical care. Follow institutional protocols.
Spill response: Avoid dust generation; contain and collect with inert absorbent. Dispose according to local regulations and the SDS.

Note on light sensitivity and temperature: This item is specified to be protected from light and stored at −80°C; minimize freeze–thaw cycles and keep containers tightly closed.

Solvent Selection

Item-specific solubility data are not provided in the Product Data. The following are general considerations for small-molecule library members and should be validated empirically for this item.

Primary stock solutions: DMSO is commonly used to prepare 10–50 mM screening stocks due to its broad solvating power and biological compatibility at low percentages in assays. Confirm absence of precipitation upon dilution into aqueous buffers.
Alternative solvents: DMF and acetonitrile can be effective for poorly soluble, aromatic compounds; ethanol or methanol may be suitable when protic environments are acceptable. For preparative work, ethyl acetate, dichloromethane, or toluene may be considered depending on polarity.
Polarity/dielectric context (general): Polar aprotic solvents (DMSO, DMF, MeCN) support solubility for many heteroaromatics; water solubility is often limited unless ionizable functional groups are present.
Practical tips:
- Filter stock solutions (0.2 μm PTFE) to remove particulates prior to high-sensitivity assays.
- Verify stability and adsorption losses by monitoring concentration over time (UV/LC or qNMR) in your selected solvent.
- Avoid repeated freeze–thaw cycles of DMSO stocks; prepare aliquots.

Comparison (general guidance):

DMSO: broad solubility, high boiling point, biologically tolerated at ≤1% v/v in many assays.
DMF: strong solvent but more hygroscopic; consider toxicity and disposal.
MeCN: volatile, useful for LC compatibility, moderate solvating power.

Storage and Reconstitution

Storage conditions from Product Data:

Store at −80°C.
Protect from light.
Shipped on dry ice packs + cold packs to maintain cold chain.

Item-specific formulation details:

Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers/additives: Not specified for this item; refer to CoA/Spec Sheet.

Reconstitution guidance (general, not item-specific):

Solvent selection: Begin with anhydrous DMSO for small-molecule library compounds unless item-specific solubility guidance suggests otherwise. Confirm complete dissolution; gentle warming (to ambient) and brief sonication may help. Do not heat above ambient without stability data.
Stock concentration: Common screening stocks are 10–50 mM; choose within this range based on solubility and assay requirements.
Aliquoting: Dispense into light-protective, low-binding microtubes or vials to avoid repeated freeze–thaw and light exposure. Purge headspace with inert gas if oxidation sensitivity is suspected.
Storage: Keep aliquots at −80°C, protected from light. Avoid >3–5 freeze–thaw cycles; discard aliquots showing precipitation, color change, or degraded purity by HPLC/MS.

Labeling and documentation:

Record solvent, concentration, lot number, preparation date, and storage location. Refer to the CoA/SDS for any additional, lot-specific instructions.

Structure and Identity

Brief overview: Dehydrocrenatidine is offered as a small-molecule research chemical in our screening library category. Specific structural identifiers for this catalog item are not provided below and should be verified on the item’s CoA/Spec Sheet.

CAS: 65236-62-6 (Product Data)
PubChem CID: 5318875 (Product Data)
InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
SMILES: Not specified for this item; refer to CoA/Spec Sheet.
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.

Structural features (general note):

Functional groups, ring systems, and stereochemistry are not specified in the Product Data. For rigorous structural confirmation (2D/3D depiction, tautomerism, stereochemical assignments), consult the item’s CoA/SDS or trusted databases using the CAS or CID provided.

Identity verification guidance (general):

Recommended analytical methods include 1H/13C NMR, HRMS/ESI-MS, and HPLC/UPLC purity profiling. If chirality is relevant, verify by chiral HPLC or CD spectroscopy.
Cross-reference the CAS (65236-62-6) and the catalog SKU D646652 when preparing documentation or importing into ELN/LIMS systems.

Synthetic Utility

No reagent-grade function or specific synthetic role is provided for Dehydrocrenatidine in the Product Data. It is offered as a defined small molecule rather than as a building block or catalyst.

General considerations (informational, not item-specific):

Library compounds can serve as substrates in reaction-method scouting or as test molecules in late-stage functionalization studies to probe chemoselectivity, provided structural compatibility and stability are established.
If structural motifs include heteroaromatic rings (common in library members), expect typical reactivity patterns such as electrophilic substitution resistance, potential for directed metalation at activated positions, or cross-coupling feasibility on suitable halogenated analogs—note that such transformations would apply to derivatives, not necessarily to the supplied compound without modification.
Analytical utility: The compound may be used as a control in developing purification strategies (flash chromatography, prep HPLC) or as a standard for LC-MS method development once retention and ionization behavior are characterized.

Recommendation:

Treat the material primarily as a reference compound. If synthetic transformations are intended, confirm full structure and functional-group profile via CoA/SDS or primary literature before planning routes.

Target Specificity

No target, binding partner, or specificity information is provided in the Product Data for Dehydrocrenatidine. This section is therefore not applicable to this catalog item as listed.

For screening and chemical biology applications, determine putative targets empirically using target deconvolution methods (e.g., chemoproteomics, thermal shift assays, CRISPR-based sensitivity profiling) after verifying compound identity and purity.
Record all findings with the exact SKU/lot to enable reproducibility and traceability.

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Dehydrocrenatidine , CAS No.65236-62-6

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