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1-(4-fluorophenyl)-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea

Description Research Excerpts Clinical Trials Roles Classes Pathways Study Profile Bioassays Related Drugs Related Conditions Protein Interactions Research Growth Market Indicators

You're asking about a compound with a rather complex chemical name, and it's likely a **potential drug candidate**. Let's break down the information and why it's important for research:

**1. The Compound:**

* **1-(4-fluorophenyl)-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea** is a mouthful!
* This long name tells us about the specific structure of the molecule, including:
* **Fluorophenyl:** A benzene ring with a fluorine atom attached.
* **Benzoxazocin:** A specific ring system containing a benzene ring and an oxazocine ring (nitrogen and oxygen in the ring).
* **Various substituents:** Groups attached to the rings, including a hydroxyl group (OH), methyl groups (CH3), and an amino group (NH).
* **Stereochemistry:** The (2R, 3S) and (2R) designations indicate the specific spatial arrangement of atoms (chirality).

**2. Importance for Research:**

This type of complex organic molecule with multiple functional groups is commonly investigated in **pharmaceutical research** for a number of reasons:

* **Potential drug activity:** The specific structure and arrangement of atoms in this compound likely give it the potential to interact with biological targets within the body. This interaction could lead to therapeutic effects, such as:
* **Binding to receptors:** The molecule could bind to a specific receptor protein, influencing its activity and triggering a desired biological response.
* **Enzymatic inhibition:** It could act as an inhibitor, blocking the activity of a specific enzyme involved in disease pathways.
* **Drug development:** Researchers study these compounds to:
* **Understand structure-activity relationships:** Modifying the molecule's structure (adding, removing, or changing functional groups) can affect its biological activity. This helps scientists design better drugs.
* **Improve drug properties:** Researchers may aim to make the compound more potent, more stable, or have better pharmacokinetic properties (how it's absorbed, distributed, metabolized, and eliminated).
* **Synthesize new analogs:** Variations of the original molecule are made and tested to explore a wider range of potential drug candidates.

**To find out more about this specific compound, you'd need to:**

* **Look for published research:** Search scientific databases like PubMed or Google Scholar for papers mentioning the full name or a related structure.
* **Search for patents:** This compound may be covered by a patent, revealing more details about its potential use and development.
* **Contact experts:** Reach out to researchers specializing in the field of drug discovery or medicinal chemistry for further information.

Remember, without further context, it's impossible to say definitively what the exact purpose of this compound is or its stage of development. But the complex structure and the presence of various functional groups strongly suggest its relevance to drug research.

Cross-References

ID SourceID
PubMed CID44202572
CHEMBL ID1723268
CHEBI ID95235

Synonyms (8)

Synonym
BRD-K11778372-001-01-1
MLS002473970
smr001398131
HMS2201I08
CHEMBL1723268
CHEBI:95235
1-(4-fluorophenyl)-3-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]urea
Q27167067
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Drug Classes (1)

ClassDescription
ureas
[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 Targets (10)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
Chain A, Beta-lactamaseEscherichia coli K-12Potency35.48130.044717.8581100.0000AID485341
Chain A, JmjC domain-containing histone demethylation protein 3AHomo sapiens (human)Potency50.11870.631035.7641100.0000AID504339
glp-1 receptor, partialHomo sapiens (human)Potency11.22020.01846.806014.1254AID624417
TDP1 proteinHomo sapiens (human)Potency23.26260.000811.382244.6684AID686978; AID686979
Smad3Homo sapiens (human)Potency10.00000.00527.809829.0929AID588855
67.9K proteinVaccinia virusPotency12.92440.00018.4406100.0000AID720579; AID720580
IDH1Homo sapiens (human)Potency29.09290.005210.865235.4813AID686970
urokinase-type plasminogen activator precursorMus musculus (house mouse)Potency12.58930.15855.287912.5893AID540303
plasminogen precursorMus musculus (house mouse)Potency12.58930.15855.287912.5893AID540303
urokinase plasminogen activator surface receptor precursorMus musculus (house mouse)Potency12.58930.15855.287912.5893AID540303
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Bioassays (13)

Assay IDTitleYearJournalArticle
AID588497High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set2010Current protocols in cytometry, Oct, Volume: Chapter 13Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588497High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set2006Cytometry. 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.
AID588497High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set2010Assay and drug development technologies, Feb, Volume: 8, Issue:1
High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID504810Antagonists of the Thyroid Stimulating Hormone Receptor: HTS campaign2010Endocrinology, Jul, Volume: 151, Issue:7
A small molecule inverse agonist for the human thyroid-stimulating hormone receptor.
AID588499High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set2010Current protocols in cytometry, Oct, Volume: Chapter 13Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588499High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set2006Cytometry. 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.
AID588499High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set2010Assay and drug development technologies, Feb, Volume: 8, Issue:1
High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID588501High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set2010Current protocols in cytometry, Oct, Volume: Chapter 13Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588501High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set2006Cytometry. 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.
AID588501High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set2010Assay and drug development technologies, Feb, Volume: 8, Issue:1
High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID1745845Primary qHTS for Inhibitors of ATXN expression
AID504812Inverse Agonists of the Thyroid Stimulating Hormone Receptor: HTS campaign2010Endocrinology, Jul, Volume: 151, Issue:7
A small molecule inverse agonist for the human thyroid-stimulating hormone receptor.
AID651635Viability 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]

Research

Studies (5)

TimeframeStudies, This Drug (%)All Drugs %
pre-19900 (0.00)18.7374
1990's0 (0.00)18.2507
2000's1 (20.00)29.6817
2010's3 (60.00)24.3611
2020's1 (20.00)2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Market Indicators

Research Demand Index: 12.56

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.

MetricThis Compound (vs All)
Research Demand Index12.56 (24.57)
Research Supply Index1.79 (2.92)
Research Growth Index4.36 (4.65)
Search Engine Demand Index0.00 (26.88)
Search Engine Supply Index0.00 (0.95)

This Compound (12.56)

All Compounds (24.57)

Study Types

Publication TypeThis drug (%)All Drugs (%)
Trials0 (0.00%)5.53%
Reviews0 (0.00%)6.00%
Case Studies0 (0.00%)4.05%
Observational0 (0.00%)0.25%
Other5 (100.00%)84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]