The compound you're referring to, **1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one**, is a **synthetic molecule** and likely not a well-characterized compound with extensive research surrounding it. The name itself suggests a complex structure with various functional groups:
* **1-** : Indicates the position of a substituent on a ring system.
* **[4-carboxy-2-(3-pentylamino)phenyl]** : This part describes a phenyl ring with three substituents:
* **4-carboxy**: A carboxylic acid group at the 4th position.
* **2-(3-pentylamino)**: An amino group linked to a pentyl chain at the 2nd position.
* **5,5-bis(hydroxymethyl)pyrrolidin-2-one**: This refers to a pyrrolidin-2-one ring with two hydroxymethyl groups at the 5th position.
Given its complexity and the lack of information in public databases, it's likely this compound was either:
* **Synthesized for a specific research project**: The researcher might have developed this molecule to study its properties or use it as a starting point for further modification.
* **A potential candidate for drug development**: The combination of functional groups might suggest potential for biological activity, but without further information, this is pure speculation.
**To determine its significance for research, you'd need more context**:
* **Who synthesized it?**
* **What was the research objective?**
* **What properties have been studied (biological activity, chemical stability, etc.)?**
Without this context, it's impossible to know the compound's importance or its role in research.
1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one : A member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 4 have been replaced by pentan-2-ylamino and 2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl groups, respectively. [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]
| ID Source | ID |
|---|---|
| PubMed CID | 444508 |
| CHEMBL ID | 307189 |
| CHEBI ID | 45265 |
| SCHEMBL ID | 7229957 |
| Synonym |
|---|
| CHEMBL307189 , |
| 1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5''-di(hydroxymethyl)pyrrolidin-2-one |
| bdbm50078329 |
| benzoic acid, 4-[2,2-bis(hydroxymethyl)-5-oxo-1-pyrrolidinyl]-3-[(1-ethylpropyl)amino]- |
| 4-[2,2-bis(hydroxymethyl)-5-oxo-pyrrolidin-1-yl]-3-(1-ethylpropylamino)benzoic acid |
| 1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one |
| 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid |
| CHEBI:45265 , |
| 1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5'-di(hydroxymethyl)pyrrolidin-2-one |
| DB03475 |
| 1B9V , |
| 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid |
| SCHEMBL7229957 |
| 1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis-(hydroxymethyl)pyrrolidin-2-one |
| BNIJJJRESBVRNB-UHFFFAOYSA-N |
| Q27094407 |
| PD007501 |
| Class | Description |
|---|---|
| pyrrolidin-2-ones | A pyrrolidinone in which the oxo group is at position 2 of the pyrrolidine ring. |
| secondary amino compound | A compound formally derived from ammonia by replacing two hydrogen atoms by organyl groups. |
| benzoic acids | Any aromatic carboxylic acid that consists of benzene in which at least a single hydrogen has been substituted by a carboxy group. |
| primary alcohol | A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it. |
| [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 | Taxonomy | Measurement | Average | Min (ref.) | Avg (ref.) | Max (ref.) | Bioassay(s) |
|---|---|---|---|---|---|---|---|
| Chain A, Protein (neuraminidase) | Influenza B virus (B/Lee/1940) | IC50 (µMol) | 224.0000 | 224.0000 | 224.0000 | 224.0000 | AID977608 |
| Chain A, Protein (neuraminidase) | Influenza B virus (B/Lee/1940) | IC50 (µMol) | 224.0000 | 224.0000 | 224.0000 | 224.0000 | AID977608 |
| Chain A, Protein (neuraminidase) | Influenza B virus (B/Lee/1940) | IC50 (µMol) | 224.0000 | 224.0000 | 224.0000 | 224.0000 | AID977608 |
| Neuraminidase | Influenza A virus (A/Wilson-Smith/1933(H1N1)) | IC50 (µMol) | 24.0217 | 0.0000 | 0.5035 | 10.0000 | AID384920; AID670431 |
| Neuraminidase | Influenza A virus (A/Puerto Rico/8/1934(H1N1)) | IC50 (µMol) | 39.5240 | 0.0005 | 0.9767 | 10.0000 | AID147476; AID670426 |
| Neuraminidase | Influenza B virus (B/Lee/1940) | IC50 (µMol) | 187.5000 | 0.0010 | 0.4028 | 10.0000 | AID147477; AID670428 |
| Neuraminidase | Influenza A virus (A/udorn/1972(H3N2)) | IC50 (µMol) | 0.4900 | 0.0154 | 0.3622 | 0.5813 | AID670427 |
| [prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] | |||||||
| Process | via Protein(s) | Taxonomy |
|---|---|---|
| viral release from host cell | Neuraminidase | Influenza A virus (A/Puerto Rico/8/1934(H1N1)) |
| [Information is prepared from geneontology information from the June-17-2024 release] | ||
| Process | via Protein(s) | Taxonomy |
|---|---|---|
| exo-alpha-sialidase activity | Neuraminidase | Influenza A virus (A/Puerto Rico/8/1934(H1N1)) |
| peptidase activator activity | Neuraminidase | Influenza A virus (A/Puerto Rico/8/1934(H1N1)) |
| [Information is prepared from geneontology information from the June-17-2024 release] | ||
| Process | via Protein(s) | Taxonomy |
|---|---|---|
| extracellular region | Neuraminidase | Influenza A virus (A/Puerto Rico/8/1934(H1N1)) |
| plasma membrane | Neuraminidase | Influenza A virus (A/Puerto Rico/8/1934(H1N1)) |
| [Information is prepared from geneontology information from the June-17-2024 release] | ||
| Assay ID | Title | Year | Journal | Article |
|---|---|---|---|---|
| AID1811 | Experimentally measured binding affinity data derived from PDB | 1999 | Journal of molecular biology, Nov-12, Volume: 293, Issue:5 | Novel aromatic inhibitors of influenza virus neuraminidase make selective interactions with conserved residues and water molecules in the active site. |
| AID977608 | Experimentally measured binding affinity data (IC50) for protein-ligand complexes derived from PDB | 1999 | Journal of molecular biology, Nov-12, Volume: 293, Issue:5 | Novel aromatic inhibitors of influenza virus neuraminidase make selective interactions with conserved residues and water molecules in the active site. |
| AID670427 | Inhibition of Influenza A virus (A/udorn/1972(H3N2)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis | 2012 | Bioorganic & medicinal chemistry, Jul-15, Volume: 20, Issue:14 | Pyrrolidinobenzoic acid inhibitors of influenza virus neuraminidase: the hydrophobic side chain influences type A subtype selectivity. |
| AID670428 | Inhibition of Influenza B virus (B/Lee/1940) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis | 2012 | Bioorganic & medicinal chemistry, Jul-15, Volume: 20, Issue:14 | Pyrrolidinobenzoic acid inhibitors of influenza virus neuraminidase: the hydrophobic side chain influences type A subtype selectivity. |
| AID384920 | Inhibition of influenza virus neuraminidase | 2008 | European journal of medicinal chemistry, Mar, Volume: 43, Issue:3 | QSAR study of neuraminidase inhibitors based on heuristic method and radial basis function network. |
| AID670426 | Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis | 2012 | Bioorganic & medicinal chemistry, Jul-15, Volume: 20, Issue:14 | Pyrrolidinobenzoic acid inhibitors of influenza virus neuraminidase: the hydrophobic side chain influences type A subtype selectivity. |
| AID670431 | Inhibition of influenza A virus avian N9 neuraminidase | 2012 | Bioorganic & medicinal chemistry, Jul-15, Volume: 20, Issue:14 | Pyrrolidinobenzoic acid inhibitors of influenza virus neuraminidase: the hydrophobic side chain influences type A subtype selectivity. |
| AID147477 | In vitro inhibitory activity against B/Lee/40 Influenza B Neuraminidase. | 1999 | Journal of medicinal chemistry, Jul-01, Volume: 42, Issue:13 | Potent inhibition of influenza sialidase by a benzoic acid containing a 2-pyrrolidinone substituent. |
| AID147476 | In vitro inhibitory activity against H1N9 Influenza A Neuraminidase. | 1999 | Journal of medicinal chemistry, Jul-01, Volume: 42, Issue:13 | Potent inhibition of influenza sialidase by a benzoic acid containing a 2-pyrrolidinone substituent. |
| AID147333 | Inhibitory activity against N9 neuraminidase subtype | 2001 | Journal of medicinal chemistry, Mar-15, Volume: 44, Issue:6 | Comparative binding energy (COMBINE) analysis of influenza neuraminidase-inhibitor complexes. |
| [information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023] | ||||
| Timeframe | Studies, This Drug (%) | All Drugs % |
|---|---|---|
| pre-1990 | 0 (0.00) | 18.7374 |
| 1990's | 2 (40.00) | 18.2507 |
| 2000's | 2 (40.00) | 29.6817 |
| 2010's | 1 (20.00) | 24.3611 |
| 2020's | 0 (0.00) | 2.80 |
| [information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] | ||
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.
| This Compound (12.58) All Compounds (24.57) |
| Publication Type | This drug (%) | All Drugs (%) |
|---|---|---|
| Trials | 0 (0.00%) | 5.53% |
| Reviews | 0 (0.00%) | 6.00% |
| Case Studies | 0 (0.00%) | 4.05% |
| Observational | 0 (0.00%) | 0.25% |
| Other | 5 (100.00%) | 84.16% |
| [information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] | ||