Page last updated: 2024-11-13

1-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]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 very specific and complex molecule, **1-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea**.

Here's a breakdown of the molecule and its potential importance for research:

**Structure and Components:**

* **Benzoxazocin core:** This is the foundational ring system. It contains an oxazine ring fused to a benzene ring.
* **Substituents:** The molecule is heavily substituted with various functional groups:
* **(2R,3R) stereochemistry:** This indicates the molecule has specific chiral centers (asymmetric carbon atoms) with a defined configuration.
* **Benzenesulfonyl(methyl)amino:** This group is a bulky, sulfur-containing group potentially linked to a nitrogen atom.
* **(2R)-1-hydroxypropan-2-yl:** This is a chiral alcohol group, likely connected to the benzoxazocin ring.
* **3-methyl:** A simple methyl group attached to the benzoxazocin ring.
* **6-oxo:** A carbonyl group (ketone) on the ring.
* **4-(trifluoromethyl)phenyl:** This is a benzene ring with a trifluoromethyl group, which is electron-withdrawing and can affect the molecule's properties.
* **Urea:** This is a common functional group with a nitrogen-containing carbonyl (amide) bond.

**Potential Research Importance:**

The molecule's complexity and the presence of multiple functional groups suggest it could be investigated for a range of research applications, potentially including:

* **Pharmacology:** This type of molecule could be a lead compound for developing drugs targeting specific receptors or pathways. The benzoxazocin core is often found in compounds with pharmaceutical activity.
* **Organic chemistry and synthesis:** The complex structure presents a challenge for synthetic chemists to develop efficient methods for its synthesis. This could lead to new synthetic techniques and reactions.
* **Materials science:** The molecule might have interesting optical, electronic, or physical properties that could make it useful in materials applications.
* **Biochemistry:** The presence of chiral centers could be important for biological activity. Studying the molecule's interactions with biological systems could be interesting.

**Further Information:**

To understand the specific importance of this molecule, more information is needed:

* **Source:** Where did you encounter this molecule? Was it in a research paper, a patent, or a chemical database?
* **Purpose:** What was the specific purpose or context of this molecule? Was it being studied for a particular biological activity?
* **Experimental data:** Are there any experimental results or findings related to this molecule?

With more information, it would be possible to provide a more specific and insightful answer about the importance of this molecule for research.

Cross-References

ID SourceID
PubMed CID44202980
CHEMBL ID1705419
CHEBI ID95284

Synonyms (8)

Synonym
BRD-K55179756-001-01-5
MLS002474333
smr001398494
HMS2192I13
CHEMBL1705419
CHEBI:95284
Q27167139
1-[(2r,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Drug Classes (1)

ClassDescription
sulfonamideAn amide of a sulfonic acid RS(=O)2NR'2.
[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 (16)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
Chain A, Beta-lactamaseEscherichia coli K-12Potency39.81070.044717.8581100.0000AID485341
glp-1 receptor, partialHomo sapiens (human)Potency6.30960.01846.806014.1254AID624417
thioredoxin reductaseRattus norvegicus (Norway rat)Potency70.79460.100020.879379.4328AID588453
ATAD5 protein, partialHomo sapiens (human)Potency20.58780.004110.890331.5287AID504467
USP1 protein, partialHomo sapiens (human)Potency39.81070.031637.5844354.8130AID743255
TDP1 proteinHomo sapiens (human)Potency23.72460.000811.382244.6684AID686978; AID686979
Smad3Homo sapiens (human)Potency12.58930.00527.809829.0929AID588855
67.9K proteinVaccinia virusPotency11.22020.00018.4406100.0000AID720580
IDH1Homo sapiens (human)Potency23.10930.005210.865235.4813AID686970
nuclear factor erythroid 2-related factor 2 isoform 2Homo sapiens (human)Potency16.36010.00419.984825.9290AID504444
peptidyl-prolyl cis-trans isomerase NIMA-interacting 1Homo sapiens (human)Potency89.12510.425612.059128.1838AID504891
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
gemininHomo sapiens (human)Potency1.83560.004611.374133.4983AID624296
Rap guanine nucleotide exchange factor 4Homo sapiens (human)Potency3.54813.981146.7448112.2020AID720708
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Biological Processes (10)

Processvia Protein(s)Taxonomy
adaptive immune responseRap guanine nucleotide exchange factor 4Homo sapiens (human)
G protein-coupled receptor signaling pathwayRap guanine nucleotide exchange factor 4Homo sapiens (human)
adenylate cyclase-activating G protein-coupled receptor signaling pathwayRap guanine nucleotide exchange factor 4Homo sapiens (human)
calcium-ion regulated exocytosisRap guanine nucleotide exchange factor 4Homo sapiens (human)
regulation of exocytosisRap guanine nucleotide exchange factor 4Homo sapiens (human)
insulin secretionRap guanine nucleotide exchange factor 4Homo sapiens (human)
positive regulation of insulin secretionRap guanine nucleotide exchange factor 4Homo sapiens (human)
regulation of synaptic vesicle cycleRap guanine nucleotide exchange factor 4Homo sapiens (human)
Ras protein signal transductionRap guanine nucleotide exchange factor 4Homo sapiens (human)
regulation of insulin secretionRap guanine nucleotide exchange factor 4Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Molecular Functions (5)

Processvia Protein(s)Taxonomy
guanyl-nucleotide exchange factor activityRap guanine nucleotide exchange factor 4Homo sapiens (human)
protein bindingRap guanine nucleotide exchange factor 4Homo sapiens (human)
cAMP bindingRap guanine nucleotide exchange factor 4Homo sapiens (human)
protein-macromolecule adaptor activityRap guanine nucleotide exchange factor 4Homo sapiens (human)
small GTPase bindingRap guanine nucleotide exchange factor 4Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Ceullar Components (4)

Processvia Protein(s)Taxonomy
cytosolRap guanine nucleotide exchange factor 4Homo sapiens (human)
plasma membraneRap guanine nucleotide exchange factor 4Homo sapiens (human)
membraneRap guanine nucleotide exchange factor 4Homo sapiens (human)
hippocampal mossy fiber to CA3 synapseRap guanine nucleotide exchange factor 4Homo sapiens (human)
plasma membraneRap guanine nucleotide exchange factor 4Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Bioassays (13)

Assay IDTitleYearJournalArticle
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.
AID651635Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression
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.
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.
AID1745845Primary qHTS for Inhibitors of ATXN expression
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.
[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]