You're asking about a compound with a long and complex name. Let's break it down to understand its structure, potential applications, and research importance:
**1. The Chemical Name:**
* **1-(3,4-dihydroxyphenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone**
This name tells us the compound is:
* **An ethanone (a ketone):** The ending -ethanone indicates a ketone group (-C=O).
* **With a phenyl ring (C6H5) substituted at the 1 position:** This is the (3,4-dihydroxyphenyl) part, meaning a benzene ring with two hydroxyl groups (-OH) attached at the 3rd and 4th positions.
* **A sulfide bridge at the 2 position:** The thio indicates a sulfur atom (-S-) connecting the ketone part to the rest of the molecule.
* **A triazole ring attached to the sulfide bridge:** This is the 5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl part.
* It's a triazole ring (a five-membered ring with three nitrogen atoms) with a methylphenyl (toluene) group at position 5 and an allyl group (CH2=CH-CH2-) at position 4.
**2. Potential Applications and Research Importance:**
While the name might seem daunting, the structure hints at potential biological activity, making it a candidate for research in areas like:
* **Anti-inflammatory:** The presence of the catechol group (3,4-dihydroxyphenyl) is often associated with anti-inflammatory properties. This group is found in natural compounds like dopamine and catechin.
* **Antimicrobial:** The triazole ring is a common structural motif in antifungal and antibacterial agents.
* **Antioxidant:** The hydroxyl groups can act as radical scavengers, contributing to antioxidant activity.
* **Other Biological Targets:** The combination of the triazole, the ketone, and the phenyl ring could lead to interactions with various biological targets, offering potential for other drug development applications.
**3. Research Needs:**
To confirm the potential applications, significant research would be needed:
* **Synthesis:** Efficient synthesis of the compound would be necessary to obtain sufficient quantities for testing.
* **Biological Evaluation:** The compound needs to be tested in various biological systems to assess its efficacy, safety, and specific mode of action.
* **Structure-Activity Relationship Studies:** Modifying the molecule's structure could lead to optimization of its properties, increasing potency or targeting different biological pathways.
**In Summary:**
While the name is long and complex, the chemical structure of this compound suggests potential for research in various biomedical areas. Further experimental investigation is required to confirm its biological activity, identify specific applications, and potentially develop it as a valuable therapeutic agent.
ID Source | ID |
---|---|
PubMed CID | 1394536 |
CHEMBL ID | 1574910 |
CHEBI ID | 92759 |
Synonym |
---|
MLS-0390858.0001 , |
smr001338941 |
MLS002415570 , |
1-(3,4-dihydroxyphenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone |
AKOS005743393 |
HMS2193O11 |
STL144806 |
1-(3,4-dihydroxyphenyl)-2-{[5-(4-methylphenyl)-4-(prop-2-en-1-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}ethanone |
sr-01000864487 |
SR-01000864487-2 |
HMS3339D18 |
CHEMBL1574910 |
2-[[4-allyl-5-(p-tolyl)-1,2,4-triazol-3-yl]thio]-1-(3,4-dihydroxyphenyl)ethanone |
cid_1394536 |
bdbm46075 |
1-(3,4-dihydroxyphenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone |
1-[3,4-bis(oxidanyl)phenyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone |
CHEBI:92759 |
Q27164523 |
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 | 50.1187 | 0.6310 | 35.7641 | 100.0000 | AID504339 |
glp-1 receptor, partial | Homo sapiens (human) | Potency | 28.1838 | 0.0184 | 6.8060 | 14.1254 | AID624417 |
WRN | Homo sapiens (human) | Potency | 18.4825 | 0.1683 | 31.2583 | 100.0000 | AID651768; AID720497 |
TDP1 protein | Homo sapiens (human) | Potency | 17.3582 | 0.0008 | 11.3822 | 44.6684 | AID686978; AID686979 |
thioredoxin glutathione reductase | Schistosoma mansoni | Potency | 50.1187 | 0.1000 | 22.9075 | 100.0000 | AID485364 |
Smad3 | Homo sapiens (human) | Potency | 25.1189 | 0.0052 | 7.8098 | 29.0929 | AID588855 |
apical membrane antigen 1, AMA1 | Plasmodium falciparum 3D7 | Potency | 39.8107 | 0.7079 | 12.1943 | 39.8107 | AID720542 |
67.9K protein | Vaccinia virus | Potency | 1.7783 | 0.0001 | 8.4406 | 100.0000 | AID720579 |
bromodomain adjacent to zinc finger domain 2B | Homo sapiens (human) | Potency | 56.2341 | 0.7079 | 36.9043 | 89.1251 | AID504333 |
Bloom syndrome protein isoform 1 | Homo sapiens (human) | Potency | 19.1821 | 0.5406 | 17.6392 | 96.1227 | AID720503 |
nuclear factor erythroid 2-related factor 2 isoform 2 | Homo sapiens (human) | Potency | 16.3601 | 0.0041 | 9.9848 | 25.9290 | AID504444 |
DNA polymerase eta isoform 1 | Homo sapiens (human) | Potency | 19.9526 | 0.1000 | 28.9256 | 213.3130 | AID588591 |
DNA polymerase iota isoform a (long) | Homo sapiens (human) | Potency | 56.2341 | 0.0501 | 27.0736 | 89.1251 | AID588590 |
urokinase-type plasminogen activator precursor | Mus musculus (house mouse) | Potency | 4.4668 | 0.1585 | 5.2879 | 12.5893 | AID540303 |
plasminogen precursor | Mus musculus (house mouse) | Potency | 4.4668 | 0.1585 | 5.2879 | 12.5893 | AID540303 |
urokinase plasminogen activator surface receptor precursor | Mus musculus (house mouse) | Potency | 4.4668 | 0.1585 | 5.2879 | 12.5893 | AID540303 |
geminin | Homo sapiens (human) | Potency | 0.1158 | 0.0046 | 11.3741 | 33.4983 | AID624297 |
DNA polymerase kappa isoform 1 | Homo sapiens (human) | Potency | 50.1187 | 0.0316 | 22.3146 | 100.0000 | AID588579 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Protein | Taxonomy | Measurement | Average | Min (ref.) | Avg (ref.) | Max (ref.) | Bioassay(s) |
---|---|---|---|---|---|---|---|
alkaline phosphatase, tissue-nonspecific isozyme isoform 1 preproprotein | Homo sapiens (human) | IC50 (µMol) | 100.0000 | 0.1250 | 16.2603 | 74.8000 | AID1056 |
alkaline phosphatase, germ cell type preproprotein | Homo sapiens (human) | IC50 (µMol) | 8.5700 | 0.1100 | 11.3862 | 67.2000 | AID1512 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Assay ID | Title | Year | Journal | Article |
---|---|---|---|---|
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. |
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. |
AID1745845 | Primary qHTS for Inhibitors of ATXN expression | |||
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. |
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. |
AID651635 | Viability Counterscreen for 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] |