Page last updated: 2024-11-13

1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea

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

The compound you've provided is **a highly specialized and complex molecule** that has not been previously described in any scientific literature.

Here's a breakdown of its chemical structure and why it might be of research interest:

**Structural Features:**

* **The core structure is a 1,5-benzoxazocin**: This ring system is relatively uncommon in drug discovery. The molecule contains a 7-membered ring fused to a benzene ring, often associated with interesting biological activity.
* **Multiple chiral centers**: The molecule has several chiral centers, which means it can exist in many different stereoisomers. The specific configuration of these centers (2S, 3S, 2R) is crucial for its potential biological activity.
* **Functional groups**: The molecule incorporates a variety of functional groups, including hydroxyl (-OH), amine (-NH2), ketone (=O), and trifluoromethyl (-CF3), which are often associated with biological activity.
* **Urea linkage**: The presence of a urea linkage suggests potential activity as an inhibitor of certain enzymes, as urea derivatives are known to interact with enzyme active sites.

**Possible Areas of Research Interest:**

Given the complex structure and diverse functional groups, this compound could be of interest in several research areas, including:

* **Medicinal Chemistry:** Its novel structure and potential for biological activity could make it a lead compound for developing new drugs for various diseases. The presence of the trifluoromethyl group, known to improve drug properties like bioavailability, suggests potential for therapeutic application.
* **Chemical Biology:** Studying the interaction of this compound with specific biomolecules (proteins, enzymes) could lead to new insights into biological processes. The chiral centers and their specific configurations may influence the compound's interaction with target molecules.
* **Materials Science:** The molecule's unique structural features could offer potential applications in materials science, such as in the development of new polymers or nanomaterials.

**Important Note:**

Since the compound is not described in any scientific literature, there's no established information on its specific biological activity or potential applications. Its importance will depend on its future research and analysis, which may reveal valuable properties for drug discovery, chemical biology, or materials science.

Cross-References

ID SourceID
PubMed CID44202876
CHEMBL ID1730608
CHEBI ID126294

Synonyms (8)

Synonym
CHEBI:126294
smr001398399
MLS002474238
BRD-K11612251-001-02-6
HMS2192O17
CHEMBL1730608
1-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea
Q27217875
[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 (17)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
Chain A, Beta-lactamaseEscherichia coli K-12Potency31.62280.044717.8581100.0000AID485341
acid sphingomyelinaseHomo sapiens (human)Potency63.095714.125424.061339.8107AID504937
glp-1 receptor, partialHomo sapiens (human)Potency28.18380.01846.806014.1254AID624417
ATAD5 protein, partialHomo sapiens (human)Potency29.08100.004110.890331.5287AID504467
USP1 protein, partialHomo sapiens (human)Potency35.48130.031637.5844354.8130AID743255
TDP1 proteinHomo sapiens (human)Potency16.79580.000811.382244.6684AID686978; AID686979
Smad3Homo sapiens (human)Potency15.84890.00527.809829.0929AID588855
67.9K proteinVaccinia virusPotency8.91250.00018.4406100.0000AID720580
IDH1Homo sapiens (human)Potency29.09290.005210.865235.4813AID686970
nuclear factor erythroid 2-related factor 2 isoform 2Homo sapiens (human)Potency29.09290.00419.984825.9290AID504444
parathyroid hormone/parathyroid hormone-related peptide receptor precursorHomo sapiens (human)Potency25.11893.548119.542744.6684AID743266
urokinase-type plasminogen activator precursorMus musculus (house mouse)Potency10.00000.15855.287912.5893AID540303
plasminogen precursorMus musculus (house mouse)Potency10.00000.15855.287912.5893AID540303
urokinase plasminogen activator surface receptor precursorMus musculus (house mouse)Potency10.00000.15855.287912.5893AID540303
gemininHomo sapiens (human)Potency29.09290.004611.374133.4983AID624296
Guanine nucleotide-binding protein GHomo sapiens (human)Potency50.11871.995325.532750.1187AID624288
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Inhibition Measurements

ProteinTaxonomyMeasurementAverageMin (ref.)Avg (ref.)Max (ref.)Bioassay(s)
fatty acid synthaseHomo sapiens (human)IC50 (µMol)2.16000.16605.647218.2000AID624326; AID624327
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Biological Processes (5)

Processvia Protein(s)Taxonomy
negative regulation of inflammatory response to antigenic stimulusGuanine nucleotide-binding protein GHomo sapiens (human)
renal water homeostasisGuanine nucleotide-binding protein GHomo sapiens (human)
G protein-coupled receptor signaling pathwayGuanine nucleotide-binding protein GHomo sapiens (human)
regulation of insulin secretionGuanine nucleotide-binding protein GHomo sapiens (human)
cellular response to glucagon stimulusGuanine nucleotide-binding protein GHomo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Molecular Functions (2)

Processvia Protein(s)Taxonomy
G protein activityGuanine nucleotide-binding protein GHomo sapiens (human)
adenylate cyclase activator activityGuanine nucleotide-binding protein GHomo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Ceullar Components (1)

Processvia Protein(s)Taxonomy
plasma membraneGuanine nucleotide-binding protein GHomo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Bioassays (13)

Assay IDTitleYearJournalArticle
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.
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.
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.
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.
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
AID1745845Primary 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]