The compound **1-[2-[(4-pentoxyphenyl)methylthio]ethyl]-3-phenylthiourea** is a complex organic molecule. It's likely this compound is a synthetically derived molecule and its importance lies in its potential applications, rather than naturally occurring significance.
Here's a breakdown of its structure and why it might be of interest for research:
**Structure:**
* **Thiourea:** This is the core functional group. Thioureas have a sulfur atom attached to a carbon double-bonded to a nitrogen. They are known for their potential medicinal properties.
* **Phenyl groups:** The presence of two phenyl rings (C6H5) suggests potential for interactions with biological systems, potentially acting as a pharmacophore.
* **Alkyl chain:** The pentoxyphenyl portion is a long alkyl chain with an ether linkage. This could influence the molecule's solubility, permeability, and binding properties.
* **Sulfur bridge:** The methylthio group (-SCH3) bridges a two-carbon chain to the phenyl ring. This bridge could influence the molecule's flexibility and reactivity.
**Potential Applications:**
Based on its structure, 1-[2-[(4-pentoxyphenyl)methylthio]ethyl]-3-phenylthiourea could be explored for research in the following areas:
* **Medicinal Chemistry:** This compound may have potential as a drug candidate. Its thiourea group is a known pharmacophore, and its structure might be optimized for specific biological targets.
* **Materials Science:** Thioureas are often used in the development of polymers and other materials. This specific molecule's structure suggests it could be interesting for exploring novel materials with specific properties.
* **Analytical Chemistry:** The molecule's structure could be modified to create sensors or probes for specific analytes.
**Important Notes:**
* **Specificity:** Without more information about its properties (solubility, reactivity, biological activity, etc.), it's impossible to definitively say why this specific compound is being investigated.
* **Research Context:** The importance of a compound is often dependent on the context of its research. Understanding the specific research questions or hypotheses surrounding this molecule would provide better insight into its significance.
**Further Research:**
To understand why this particular compound is significant, you would need to access research papers, patents, or other scientific publications that mention it. Databases like PubChem, SciFinder, or Reaxys can be used to search for relevant publications.
ID Source | ID |
---|---|
PubMed CID | 5127947 |
CHEMBL ID | 1464553 |
CHEBI ID | 113214 |
Synonym |
---|
MLS000590001 , |
1-[2-(4-pentyloxy-benzylsulfanyl)-ethyl]-3-phenyl-thiourea |
smr000217181 |
CHEBI:113214 |
1-[2-[(4-pentoxyphenyl)methylsulfanyl]ethyl]-3-phenylthiourea |
AKOS005465275 |
HMS2519C04 |
STK533041 |
1-(2-{[4-(pentyloxy)benzyl]sulfanyl}ethyl)-3-phenylthiourea |
CHEMBL1464553 |
1-[2-[(4-pentoxyphenyl)methylthio]ethyl]-3-phenylthiourea |
Q27193680 |
Class | Description |
---|---|
thioureas | Compounds of general formula RR'NC(=S)NR''R'''. |
[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, Ferritin light chain | Equus caballus (horse) | Potency | 50.1187 | 5.6234 | 17.2929 | 31.6228 | AID485281 |
glp-1 receptor, partial | Homo sapiens (human) | Potency | 3.1623 | 0.0184 | 6.8060 | 14.1254 | AID624417 |
ATAD5 protein, partial | Homo sapiens (human) | Potency | 23.1093 | 0.0041 | 10.8903 | 31.5287 | AID504467 |
Microtubule-associated protein tau | Homo sapiens (human) | Potency | 12.5893 | 0.1800 | 13.5574 | 39.8107 | AID1468 |
P53 | Homo sapiens (human) | Potency | 70.7946 | 0.0731 | 9.6858 | 31.6228 | AID504706 |
cellular tumor antigen p53 isoform a | Homo sapiens (human) | Potency | 1.0000 | 0.3162 | 12.4435 | 31.6228 | AID924 |
polyunsaturated fatty acid lipoxygenase ALOX12 | Homo sapiens (human) | Potency | 28.1838 | 1.0000 | 12.2326 | 31.6228 | AID1452 |
huntingtin isoform 2 | Homo sapiens (human) | Potency | 25.1189 | 0.0006 | 18.4198 | 1,122.0200 | AID1688 |
nuclear receptor ROR-gamma isoform 1 | Mus musculus (house mouse) | Potency | 3.1623 | 0.0079 | 8.2332 | 1,122.0200 | AID2546; AID2551 |
Vpr | Human immunodeficiency virus 1 | Potency | 2.8184 | 1.5849 | 19.6264 | 63.0957 | AID651644 |
survival motor neuron protein isoform d | Homo sapiens (human) | Potency | 19.9526 | 0.1259 | 12.2344 | 35.4813 | AID1458 |
DNA dC->dU-editing enzyme APOBEC-3F isoform a | Homo sapiens (human) | Potency | 25.1189 | 0.0259 | 11.2398 | 31.6228 | AID602313 |
lamin isoform A-delta10 | Homo sapiens (human) | Potency | 35.4813 | 0.8913 | 12.0676 | 28.1838 | AID1487 |
Rap guanine nucleotide exchange factor 3 | Homo sapiens (human) | Potency | 100.0000 | 6.3096 | 60.2008 | 112.2020 | AID720709 |
Integrin beta-3 | Homo sapiens (human) | Potency | 1.0000 | 0.3162 | 11.4157 | 31.6228 | AID924 |
Integrin alpha-IIb | Homo sapiens (human) | Potency | 1.0000 | 0.3162 | 11.4157 | 31.6228 | AID924 |
[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. |
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. |
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. |
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. |
AID651635 | Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression | |||
AID1745845 | Primary qHTS for Inhibitors of ATXN expression | |||
[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] |