2-(4-chloro-2-methylphenoxy)acetic acid [4-[(4-methylanilino)-oxomethyl]phenyl] ester is a complex organic molecule with a long and rather cumbersome chemical name. To understand its potential importance, let's break it down into its components and consider what these parts might suggest about its properties and possible applications:
**Structure:**
* **2-(4-chloro-2-methylphenoxy)acetic acid:** This part of the molecule is a substituted acetic acid. The phenoxy indicates a phenyl group (a benzene ring) attached to an oxygen atom. The 4-chloro-2-methyl indicates the positions of a chlorine atom and a methyl group on the benzene ring.
* **[4-[(4-methylanilino)-oxomethyl]phenyl] ester:** This part indicates a phenyl group (benzene ring) with a complex substituent attached to it. The 4-[(4-methylanilino)-oxomethyl] suggests the presence of an amine group (NH2) linked to another benzene ring, connected through a carbonyl group (C=O) to the main phenyl ring.
**Potential Properties and Importance:**
This complex molecule could potentially possess a range of interesting properties due to its structural features:
* **Bioactivity:** The presence of both acidic and amine groups suggests possible biological activity, perhaps as a drug or a biological probe. The specific arrangement of these groups might influence interactions with enzymes or receptors, leading to effects on biological processes.
* **Optical Properties:** The extended conjugated system (alternating double and single bonds) within the molecule could lead to interesting optical properties, potentially making it useful as a fluorescent dye or chromophore for optical sensing applications.
* **Chemical Reactivity:** The molecule contains reactive functional groups like the ester and the amine, which could participate in various chemical reactions, making it a potential building block for synthesis of other complex molecules.
**Research Significance:**
Without specific information about the synthesis or testing of this molecule, it's difficult to pinpoint its exact research significance. However, its structure suggests potential for various research areas, such as:
* **Drug Discovery:** The molecule's structure and potential bioactivity could make it a candidate for screening in drug discovery programs targeting various disease pathways.
* **Material Science:** The molecule's optical properties could be investigated for potential applications in optical sensing, bioimaging, or other material science fields.
* **Organic Chemistry:** The molecule could serve as a model for studying complex organic reactions and reaction mechanisms, potentially leading to the development of new synthetic methods.
**Important Note:** It's crucial to remember that simply knowing the structure of a molecule doesn't automatically tell us its exact properties or research significance. Specific experimental studies are needed to determine how this molecule behaves and whether it holds promise for practical applications.
ID Source | ID |
---|---|
PubMed CID | 1193361 |
CHEMBL ID | 1485537 |
CHEBI ID | 111192 |
Synonym |
---|
AKOS002349806 |
MLS000578898 , |
4-{[(4-methylphenyl)amino]carbonyl}phenyl (4-chloro-2-methylphenoxy)acetate |
smr000198718 |
OPREA1_508478 |
CHEBI:111192 |
HMS2548H15 |
CHEMBL1485537 |
2-(4-chloro-2-methylphenoxy)acetic acid [4-[(4-methylanilino)-oxomethyl]phenyl] ester |
Q27190798 |
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate |
Class | Description |
---|---|
benzamides | |
[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, Beta-lactamase | Escherichia coli K-12 | Potency | 31.6228 | 0.0447 | 17.8581 | 100.0000 | AID485294 |
Chain A, Cruzipain | Trypanosoma cruzi | Potency | 12.5893 | 0.0020 | 14.6779 | 39.8107 | AID1476 |
Luciferase | Photinus pyralis (common eastern firefly) | Potency | 7.5686 | 0.0072 | 15.7588 | 89.3584 | AID588342 |
glp-1 receptor, partial | Homo sapiens (human) | Potency | 7.9465 | 0.0184 | 6.8060 | 14.1254 | AID624172; AID624417 |
BRCA1 | Homo sapiens (human) | Potency | 3.1623 | 0.8913 | 7.7225 | 25.1189 | AID624202 |
ATAD5 protein, partial | Homo sapiens (human) | Potency | 11.0977 | 0.0041 | 10.8903 | 31.5287 | AID504466; AID504467 |
Microtubule-associated protein tau | Homo sapiens (human) | Potency | 3.9811 | 0.1800 | 13.5574 | 39.8107 | AID1460 |
P53 | Homo sapiens (human) | Potency | 14.1254 | 0.0731 | 9.6858 | 31.6228 | AID504706 |
NPC intracellular cholesterol transporter 1 precursor | Homo sapiens (human) | Potency | 3.9811 | 0.0126 | 2.4518 | 25.0177 | AID485313 |
nuclear factor erythroid 2-related factor 2 isoform 2 | Homo sapiens (human) | Potency | 9.2000 | 0.0041 | 9.9848 | 25.9290 | AID504444 |
ras-related protein Rab-9A | Homo sapiens (human) | Potency | 3.5481 | 0.0002 | 2.6215 | 31.4954 | AID485297 |
survival motor neuron protein isoform d | Homo sapiens (human) | Potency | 12.5893 | 0.1259 | 12.2344 | 35.4813 | AID1458 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Assay ID | Title | Year | Journal | Article |
---|---|---|---|---|
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. |
AID1745845 | Primary qHTS for Inhibitors of ATXN expression | |||
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. |
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. |
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. |
AID651635 | Viability Counterscreen for 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] |