Let's break down the compound 1-[4-[3-[5-(2-furanyl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone and why it's important for research:
**Understanding the Structure**
* **Chemical Name:** This is a mouthful, but it tells us a lot about the structure of the molecule.
* **Key Functional Groups:**
* **Furanyl:** A five-membered ring with an oxygen atom.
* **Pyrazolyl:** A five-membered ring with two nitrogen atoms.
* **1,2,4-Triazolyl:** A five-membered ring with three nitrogen atoms.
* **Sulfanylidene:** A sulfur atom double-bonded to a carbon atom.
* **Ethanone (Acetophenone):** A benzene ring with a ketone (C=O) group on a side chain.
* **Molecular Framework:** This compound is a complex molecule with a chain of rings connected by various functional groups. The structure suggests potential for interacting with biological systems.
**Potential Importance in Research**
**1. Pharmacological Activity:** The presence of nitrogen-containing heterocycles (like pyrazole and triazole) and sulfur in the molecule hints at potential pharmacological activity. These features are common in drugs targeting:
* **Anti-infective Agents:** Compounds containing heterocycles often show antimicrobial or antiviral activity.
* **Anti-inflammatory Agents:** Some sulfur-containing compounds exhibit anti-inflammatory properties.
* **Other Therapeutic Targets:** The precise biological target and mechanism of action would need to be investigated.
**2. Chemical Synthesis and Modification:** This complex structure could be a starting point for synthesizing related compounds with similar or improved properties. Researchers might modify the molecule (e.g., by adding substituents) to explore structure-activity relationships and optimize its activity.
**3. Material Science:** The molecule's unique structure could have potential applications in materials science, such as:
* **Organic Electronics:** Heterocyclic compounds are sometimes used in organic light-emitting diodes (OLEDs) or solar cells.
* **Sensors:** The molecule's reactivity might be suitable for designing sensors for specific analytes.
**Important Considerations**
* **Lack of Specific Information:** Without more information about the compound's origin, research purpose, or reported activity, it's difficult to pinpoint its exact importance.
* **Research Stage:** It's possible the molecule is in early stages of research, and its significance might only be revealed through further investigation.
**How to Find More Information**
* **Scientific Databases:** You can search for publications related to this compound in databases like PubMed, Scopus, or Web of Science.
* **Chemical Databases:** Resources like PubChem or ChemSpider might provide details about its properties and potential applications.
Remember, understanding the structure of a complex molecule like this can be a starting point for exploring its potential applications in various fields.
ID Source | ID |
---|---|
PubMed CID | 1090776 |
CHEMBL ID | 1412721 |
CHEBI ID | 112944 |
Synonym |
---|
MLS000527848 |
smr000120422 |
1-{4-[3-(5-furan-2-yl-2h-pyrazol-3-yl)-5-mercapto-[1,2,4]triazol-4-yl]-phenyl}-ethanone |
BAS 07778938 , |
CHEBI:112944 |
AKOS000585622 |
1-[4-[3-[5-(furan-2-yl)-1h-pyrazol-3-yl]-5-sulfanylidene-1h-1,2,4-triazol-4-yl]phenyl]ethanone |
HMS2165L24 |
HMS3311K20 |
AKOS022097665 |
STL336981 |
1-(4-{3-[3-(furan-2-yl)-1h-pyrazol-5-yl]-5-thioxo-1,5-dihydro-4h-1,2,4-triazol-4-yl}phenyl)ethanone |
CHEMBL1412721 |
Q27193408 |
1-[4-[3-[5-(2-furanyl)-1h-pyrazol-3-yl]-5-sulfanylidene-1h-1,2,4-triazol-4-yl]phenyl]ethanone |
sr-01000326418 |
SR-01000326418-1 |
1-(4-{3-[5-(furan-2-yl)-1h-pyrazol-3-yl]-5-sulfanyl-4h-1,2,4-triazol-4-yl}phenyl)ethanone |
STL559647 |
AKOS037516671 |
Class | Description |
---|---|
aromatic ketone | A ketone in which the carbonyl group is attached to an aromatic ring. |
[compound class information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res] |
Protein | Taxonomy | Measurement | Average (µ) | Min (ref.) | Avg (ref.) | Max (ref.) | Bioassay(s) |
---|---|---|---|---|---|---|---|
Chain A, JmjC domain-containing histone demethylation protein 3A | Homo sapiens (human) | Potency | 39.8107 | 0.6310 | 35.7641 | 100.0000 | AID504339 |
Chain A, Cruzipain | Trypanosoma cruzi | Potency | 12.5893 | 0.0020 | 14.6779 | 39.8107 | AID1476 |
WRN | Homo sapiens (human) | Potency | 50.1187 | 0.1683 | 31.2583 | 100.0000 | AID651768 |
phosphopantetheinyl transferase | Bacillus subtilis | Potency | 50.1187 | 0.1413 | 37.9142 | 100.0000 | AID1490 |
Microtubule-associated protein tau | Homo sapiens (human) | Potency | 35.4813 | 0.1800 | 13.5574 | 39.8107 | AID1460 |
apical membrane antigen 1, AMA1 | Plasmodium falciparum 3D7 | Potency | 7.0795 | 0.7079 | 12.1943 | 39.8107 | AID720542 |
hypothetical protein, conserved | Trypanosoma brucei | Potency | 14.1254 | 0.2239 | 11.2451 | 35.4813 | AID624173 |
bromodomain adjacent to zinc finger domain 2B | Homo sapiens (human) | Potency | 50.1187 | 0.7079 | 36.9043 | 89.1251 | AID504333 |
pyruvate kinase | Leishmania mexicana mexicana | Potency | 12.5893 | 0.3981 | 13.7447 | 31.6228 | AID1721; AID1722 |
euchromatic histone-lysine N-methyltransferase 2 | Homo sapiens (human) | Potency | 1.5849 | 0.0355 | 20.9770 | 89.1251 | AID504332 |
15-hydroxyprostaglandin dehydrogenase [NAD(+)] isoform 1 | Homo sapiens (human) | Potency | 5.6234 | 0.0018 | 15.6638 | 39.8107 | AID894 |
vitamin D3 receptor isoform VDRA | Homo sapiens (human) | Potency | 1.4125 | 0.3548 | 28.0659 | 89.1251 | AID504847 |
importin subunit beta-1 isoform 1 | Homo sapiens (human) | Potency | 8.1995 | 5.8048 | 36.1306 | 65.1308 | AID540253 |
snurportin-1 | Homo sapiens (human) | Potency | 8.1995 | 5.8048 | 36.1306 | 65.1308 | AID540253 |
GTP-binding nuclear protein Ran isoform 1 | Homo sapiens (human) | Potency | 8.1995 | 5.8048 | 16.9962 | 25.9290 | AID540253 |
DNA polymerase eta isoform 1 | Homo sapiens (human) | Potency | 35.4813 | 0.1000 | 28.9256 | 213.3130 | AID588591 |
Polyunsaturated fatty acid lipoxygenase ALOX15B | Homo sapiens (human) | Potency | 19.9526 | 0.3162 | 12.7657 | 31.6228 | AID881 |
Endothelin receptor type B | Rattus norvegicus (Norway rat) | Potency | 12.5893 | 0.5623 | 15.1609 | 31.6228 | AID1721 |
Endothelin-1 receptor | Rattus norvegicus (Norway rat) | Potency | 12.5893 | 0.5623 | 15.1609 | 31.6228 | AID1721 |
Histamine H2 receptor | Cavia porcellus (domestic guinea pig) | Potency | 19.9526 | 0.0063 | 8.2350 | 39.8107 | AID881 |
Guanine nucleotide-binding protein G | Homo sapiens (human) | Potency | 2.2387 | 1.9953 | 25.5327 | 50.1187 | AID624287 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Process | via Protein(s) | Taxonomy |
---|---|---|
nucleus | Polyunsaturated fatty acid lipoxygenase ALOX15B | Homo sapiens (human) |
cytosol | Polyunsaturated fatty acid lipoxygenase ALOX15B | Homo sapiens (human) |
cytoskeleton | Polyunsaturated fatty acid lipoxygenase ALOX15B | Homo sapiens (human) |
plasma membrane | Polyunsaturated fatty acid lipoxygenase ALOX15B | Homo sapiens (human) |
adherens junction | Polyunsaturated fatty acid lipoxygenase ALOX15B | Homo sapiens (human) |
focal adhesion | Polyunsaturated fatty acid lipoxygenase ALOX15B | Homo sapiens (human) |
membrane | Polyunsaturated fatty acid lipoxygenase ALOX15B | Homo sapiens (human) |
extracellular exosome | Polyunsaturated fatty acid lipoxygenase ALOX15B | Homo sapiens (human) |
plasma membrane | Guanine nucleotide-binding protein G | Homo sapiens (human) |
[Information is prepared from geneontology information from the June-17-2024 release] |
Assay ID | Title | Year | Journal | Article |
---|---|---|---|---|
AID588499 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set | 2010 | Current protocols in cytometry, Oct, Volume: Chapter 13 | Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening. |
AID588499 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set | 2006 | Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5 | Microsphere-based protease assays and screening application for lethal factor and factor Xa. |
AID588499 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set | 2010 | Assay and drug development technologies, Feb, Volume: 8, Issue:1 | High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors. |
AID588497 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set | 2010 | Current protocols in cytometry, Oct, Volume: Chapter 13 | Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening. |
AID588497 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set | 2006 | Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5 | Microsphere-based protease assays and screening application for lethal factor and factor Xa. |
AID588497 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set | 2010 | Assay and drug development technologies, Feb, Volume: 8, Issue:1 | High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors. |
AID651635 | Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression | |||
AID588501 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set | 2010 | Current protocols in cytometry, Oct, Volume: Chapter 13 | Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening. |
AID588501 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set | 2006 | Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5 | Microsphere-based protease assays and screening application for lethal factor and factor Xa. |
AID588501 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set | 2010 | Assay and drug development technologies, Feb, Volume: 8, Issue:1 | High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors. |
AID504810 | Antagonists of the Thyroid Stimulating Hormone Receptor: HTS campaign | 2010 | Endocrinology, Jul, Volume: 151, Issue:7 | A small molecule inverse agonist for the human thyroid-stimulating hormone receptor. |
AID1745845 | Primary qHTS for Inhibitors of ATXN expression | |||
AID504812 | Inverse Agonists of the Thyroid Stimulating Hormone Receptor: HTS campaign | 2010 | Endocrinology, Jul, Volume: 151, Issue:7 | A small molecule inverse agonist for the human thyroid-stimulating hormone receptor. |
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023] |
Timeframe | Studies, This Drug (%) | All Drugs % |
---|---|---|
pre-1990 | 0 (0.00) | 18.7374 |
1990's | 0 (0.00) | 18.2507 |
2000's | 1 (20.00) | 29.6817 |
2010's | 3 (60.00) | 24.3611 |
2020's | 1 (20.00) | 2.80 |
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] |
According to the monthly volume, diversity, and competition of internet searches for this compound, as well the volume and growth of publications, there is estimated to be weak demand-to-supply ratio for research on this compound.
| This Compound (12.56) All Compounds (24.57) |
Publication Type | This drug (%) | All Drugs (%) |
---|---|---|
Trials | 0 (0.00%) | 5.53% |
Reviews | 0 (0.00%) | 6.00% |
Case Studies | 0 (0.00%) | 4.05% |
Observational | 0 (0.00%) | 0.25% |
Other | 5 (100.00%) | 84.16% |
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] |