Page last updated: 2024-12-09

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1,3-benzothiazol-2-ylthio)methyl]-4-triazolecarboxylic acid methyl ester

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

You're describing a chemical compound with a rather complex name and structure. Let's break down what it is and why it might be important for research:

**Structure:**

* **1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1,3-benzothiazol-2-ylthio)methyl]-4-triazolecarboxylic acid methyl ester** is a synthetic molecule with several key components:
* **1,2,5-oxadiazole:** This is a five-membered ring containing one oxygen and two nitrogen atoms.
* **4-amino:** This indicates an amino group (NH2) attached to the fourth carbon atom of the oxadiazole ring.
* **triazolecarboxylic acid methyl ester:** This describes a triazole ring with a carboxyl group (COOH) and a methyl ester (COOCH3) attached.
* **(1,3-benzothiazol-2-ylthio)methyl:** This is a side chain with a benzothiazole ring (fused benzene and thiazole rings) connected to a sulfur atom, then to a methyl group.

**Potential Importance for Research:**

Based on its structure, this compound likely has properties that make it interesting for research in various fields, including:

* **Pharmaceutical Research:**
* **Antimicrobial Activity:** The presence of the benzothiazole and oxadiazole rings is known to be associated with antimicrobial activity. This compound could potentially be explored for its ability to fight bacterial or fungal infections.
* **Anti-inflammatory Activity:** Some triazole derivatives have demonstrated anti-inflammatory properties. This compound might be investigated for its potential to reduce inflammation.
* **Other Biological Targets:** The compound's unique structure suggests it could interact with various biological targets and could be further investigated for its potential as a drug candidate for other therapeutic areas.

* **Materials Science:**
* **Organic Electronics:** Compounds with heterocyclic systems like triazole and benzothiazole often exhibit interesting electronic properties. This compound could potentially be used in the development of organic electronic materials like organic light-emitting diodes (OLEDs).
* **Sensors:** The presence of the sulfur atom and the benzothiazole ring suggests potential for this compound to be used in the development of sensors for specific analytes.

**Important Considerations:**

* **Synthesis and Characterization:** To understand the compound's properties and potential uses, it needs to be synthesized in the laboratory and characterized thoroughly. This involves techniques like nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry.
* **Biological Testing:** If exploring the compound's potential for pharmaceutical applications, biological testing is crucial. This includes in vitro studies (cell cultures) and, eventually, in vivo studies (animal models) to assess efficacy, safety, and pharmacokinetic properties.
* **Patenting:** If the compound shows promising results, patenting it can be a crucial step in protecting intellectual property and enabling further development and commercialization.

**In conclusion:** The compound you described is likely a candidate for further research in pharmaceutical and materials science fields. Its structure suggests potential for a range of applications, but further investigation through synthesis, characterization, and biological testing is essential to determine its actual properties and potential benefits.

Cross-References

ID SourceID
PubMed CID1713063
CHEMBL ID1310209
CHEBI ID121594

Synonyms (23)

Synonym
AG-205/37106185
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-1h-1,2,3-triazole-4-carboxylate
smr000082076
MLS000052569 ,
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1,3-benzothiazol-2-ylthio)methyl]-1h-1,2,3-triazole-4-carboxylate
CHEMDIV1_011371
CHEBI:121594
BRD-K24023169-001-05-5
HMS619E19
AKOS001704038
MLS002548481
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)triazole-4-carboxylate
STK757619
CHEMBL1310209
HMS2273H18
bdbm68549
methyl 1-(4-azanyl-1,2,5-oxadiazol-3-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,3-triazole-4-carboxylate
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1,3-benzothiazol-2-ylthio)methyl]-4-triazolecarboxylic acid methyl ester
1-(4-aminofurazan-3-yl)-5-[(1,3-benzothiazol-2-ylthio)methyl]triazole-4-carboxylic acid methyl ester
cid_1713063
Q27210154
sr-01000519123
SR-01000519123-1
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Drug Classes (1)

ClassDescription
benzothiazoles
[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 (12)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
ClpPBacillus subtilisPotency2.51191.995322.673039.8107AID651965
TDP1 proteinHomo sapiens (human)Potency21.83690.000811.382244.6684AID686978; AID686979
aldehyde dehydrogenase 1 family, member A1Homo sapiens (human)Potency28.18380.011212.4002100.0000AID1030
thyroid stimulating hormone receptorHomo sapiens (human)Potency31.62280.001318.074339.8107AID926; AID938
alpha-galactosidaseHomo sapiens (human)Potency11.22024.466818.391635.4813AID1467
chromobox protein homolog 1Homo sapiens (human)Potency100.00000.006026.168889.1251AID540317
DNA polymerase betaHomo sapiens (human)Potency100.00000.022421.010289.1251AID485314
lamin isoform A-delta10Homo sapiens (human)Potency22.38720.891312.067628.1838AID1487
Guanine nucleotide-binding protein GHomo sapiens (human)Potency28.18381.995325.532750.1187AID624288
Inositol monophosphatase 1Rattus norvegicus (Norway rat)Potency20.89551.000010.475628.1838AID1457; AID901
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Activation Measurements

ProteinTaxonomyMeasurementAverageMin (ref.)Avg (ref.)Max (ref.)Bioassay(s)
glycogen synthase kinase-3 beta isoform 1Homo sapiens (human)EC50 (µMol)300.00000.212522.156283.9400AID434954
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Other Measurements

ProteinTaxonomyMeasurementAverageMin (ref.)Avg (ref.)Max (ref.)Bioassay(s)
glycogen synthase kinase-3 beta isoform 1Homo sapiens (human)AC501.31000.01130.67562.8000AID588429
glycogen synthase kinase-3 alphaHomo sapiens (human)AC504.24000.013529.7434171.7000AID588434
[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
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.
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.
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
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
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.
[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]