Page last updated: 2024-12-10

[(2S)-1,3-dimethyl-3'-nitro-1'-spiro[cyclohepta[d]imidazol-3-ium-2,4'-cyclohexa-2,5-diene]ylidene]-dioxidoammonium

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

The compound you've described, **[(2S)-1,3-dimethyl-3'-nitro-1'-spiro[cyclohepta[d]imidazol-3-ium-2,4'-cyclohexa-2,5-diene]ylidene]-dioxidoammonium**, is a complex organic molecule with a rather intimidating name. To understand its significance, let's break down its structure and potential applications:

**Structure:**

* **Spirocyclic:** This molecule features a spirocyclic system, meaning it has two rings sharing a single atom (the spiro atom).
* **Imidazolium:** It contains an imidazolium ring, a heterocyclic system commonly found in ionic liquids and pharmaceuticals.
* **Cyclohepta[d]imidazole:** The imidazolium ring is fused to a cyclohepta[d]imidazole system, a seven-membered ring containing nitrogen.
* **Nitro group:** A nitro group (-NO2) is present on the cyclohexa-2,5-diene ring, a six-membered ring with alternating double bonds.
* **Dioxidoammonium:** This indicates a quaternary ammonium group attached to the spiro atom, bearing two oxygen atoms.

**Potential Applications:**

Due to its unique structural features, this molecule could potentially be important in several research areas:

* **Organic synthesis:** The spirocyclic system and the presence of a reactive nitro group make this compound a potential building block for the synthesis of complex organic molecules with interesting properties.
* **Materials science:** The presence of ionic groups (imidazolium and dioxidoammonium) suggests that this molecule could have applications in the development of new ionic liquids, polymers, or other materials.
* **Biochemistry:** The imidazolium ring is a common motif in biologically active molecules, and the nitro group could potentially be used to modify or target specific biological processes.

**Importance in Research:**

The importance of this specific molecule depends on the context of the research being conducted. However, its complex structure and potential applications suggest that it could be a valuable tool for researchers working in the fields of organic chemistry, materials science, or biochemistry.

**Further Research:**

To fully understand the importance of this molecule, we would need more information about the specific research area it is related to. For instance:

* What is the intended purpose of the molecule?
* What are the specific properties being investigated?
* What are the potential advantages and disadvantages compared to existing molecules?

By answering these questions, we can better understand the potential impact of this complex molecule on scientific progress.

Cross-References

ID SourceID
PubMed CID2878082
CHEMBL ID1491255
CHEBI ID114934

Synonyms (16)

Synonym
CBMICRO_001289
MLS000687447
smr000283447
BIM-0001324.P001
CHEBI:114934
(1,3-dimethyl-3'-nitrospiro[cyclohepta[d]imidazol-3-ium-2,4'-cyclohexa-2,5-diene]-1'-ylidene)-dioxidoazanium
[(1,3-dimethyl-2'-nitro-1h,4'h-spiro[cyclohepta[d]imidazol-1-ium-2,1'-cyclohexa[2,5]dien]-4'-ylidene)(oxido)-lambda~5~-azanyl]oxidanide
STK834607
AKOS000661093
HMS2734C17
CCG-3615
CB02643
smsf0010444
CHEMBL1491255
[(2s)-1,3-dimethyl-3'-nitro-1'-spiro[cyclohepta[d]imidazol-3-ium-2,4'-cyclohexa-2,5-diene]ylidene]-dioxidoammonium
Q27196778
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Drug Classes (1)

ClassDescription
imidazolinesDiazoline compounds having the nitrogen atoms at the 1- and 3-positions and a double bond at an unspecified position.
[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 (26)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
Chain A, Putative fructose-1,6-bisphosphate aldolaseGiardia intestinalisPotency7.06270.140911.194039.8107AID2451
LuciferasePhotinus pyralis (common eastern firefly)Potency26.85450.007215.758889.3584AID588342
thioredoxin reductaseRattus norvegicus (Norway rat)Potency22.38720.100020.879379.4328AID588453
TDP1 proteinHomo sapiens (human)Potency25.92900.000811.382244.6684AID686978
Microtubule-associated protein tauHomo sapiens (human)Potency14.12540.180013.557439.8107AID1460
thioredoxin glutathione reductaseSchistosoma mansoniPotency39.81070.100022.9075100.0000AID485364
apical membrane antigen 1, AMA1Plasmodium falciparum 3D7Potency7.94330.707912.194339.8107AID720542
aldehyde dehydrogenase 1 family, member A1Homo sapiens (human)Potency39.81070.011212.4002100.0000AID1030
bromodomain adjacent to zinc finger domain 2BHomo sapiens (human)Potency35.48130.707936.904389.1251AID504333
euchromatic histone-lysine N-methyltransferase 2Homo sapiens (human)Potency31.62280.035520.977089.1251AID504332
chromobox protein homolog 1Homo sapiens (human)Potency44.66840.006026.168889.1251AID540317
nuclear factor erythroid 2-related factor 2 isoform 2Homo sapiens (human)Potency23.10930.00419.984825.9290AID504444
importin subunit beta-1 isoform 1Homo sapiens (human)Potency112.20205.804836.130665.1308AID540263
mitogen-activated protein kinase 1Homo sapiens (human)Potency12.58930.039816.784239.8107AID1454
flap endonuclease 1Homo sapiens (human)Potency14.12540.133725.412989.1251AID588795
snurportin-1Homo sapiens (human)Potency112.20205.804836.130665.1308AID540263
histone-lysine N-methyltransferase 2A isoform 2 precursorHomo sapiens (human)Potency31.62280.010323.856763.0957AID2662
peptidyl-prolyl cis-trans isomerase NIMA-interacting 1Homo sapiens (human)Potency47.75480.425612.059128.1838AID504891
DNA polymerase iota isoform a (long)Homo sapiens (human)Potency25.11890.050127.073689.1251AID588590
nuclear receptor ROR-gamma isoform 1Mus musculus (house mouse)Potency11.22020.00798.23321,122.0200AID2551
lethal(3)malignant brain tumor-like protein 1 isoform IHomo sapiens (human)Potency14.12540.075215.225339.8107AID485360
survival motor neuron protein isoform dHomo sapiens (human)Potency22.38720.125912.234435.4813AID1458
muscleblind-like protein 1 isoform 1Homo sapiens (human)Potency10.00000.00419.962528.1838AID2675
lamin isoform A-delta10Homo sapiens (human)Potency35.48130.891312.067628.1838AID1487
Rap guanine nucleotide exchange factor 4Homo sapiens (human)Potency100.00003.981146.7448112.2020AID720708
[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)
matrix metalloproteinase-14 preproproteinHomo sapiens (human)IC50 (µMol)54.20001.410010.216019.5000AID652244
[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
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.
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.
AID651635Viability Counterscreen for Primary 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.
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.
[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]

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]