(2S)-N,1-dimethyl-N-[(Z)-2-(2,4,6-tribromo-3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxamide
| Internal ID | 8dc123a8-5fbf-43d4-a970-6d8667827592 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives |
| IUPAC Name | (2S)-N,1-dimethyl-N-[(Z)-2-(2,4,6-tribromo-3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19Br3N2O2/c1-20-7-4-5-13(20)16(22)21(2)8-6-10-11(17)9-12(18)15(23-3)14(10)19/h6,8-9,13H,4-5,7H2,1-3H3/b8-6-/t13-/m0/s1 |
| InChI Key | ZQRHBJBZUREHPH-WOLRVDTOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H19Br3N2O2 |
| Molecular Weight | 511.00 g/mol |
| Exact Mass | 509.89762 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S)-N,1-dimethyl-N-[(Z)-2-(2,4,6-tribromo-3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/2s-n1-dimethyl-n-z-2-246-tribromo-3-methoxyphenylethenylpyrrolidine-2-carboxamide.jpg "2D Structure of (2S)-N,1-dimethyl-N-[(Z)-2-(2,4,6-tribromo-3-methoxyphenyl)ethenyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.7613 | 76.13% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6063 | 60.63% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5150 | 51.50% |
| P-glycoprotein inhibitior | - | 0.8363 | 83.63% |
| P-glycoprotein substrate | - | 0.5996 | 59.96% |
| CYP3A4 substrate | + | 0.5938 | 59.38% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | + | 0.4046 | 40.46% |
| CYP3A4 inhibition | - | 0.5551 | 55.51% |
| CYP2C9 inhibition | - | 0.6456 | 64.56% |
| CYP2C19 inhibition | + | 0.5062 | 50.62% |
| CYP2D6 inhibition | - | 0.5717 | 57.17% |
| CYP1A2 inhibition | + | 0.6985 | 69.85% |
| CYP2C8 inhibition | - | 0.8370 | 83.70% |
| CYP inhibitory promiscuity | + | 0.6315 | 63.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8771 | 87.71% |
| Carcinogenicity (trinary) | Non-required | 0.5996 | 59.96% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9498 | 94.98% |
| Skin irritation | - | 0.7613 | 76.13% |
| Skin corrosion | - | 0.9012 | 90.12% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8643 | 86.43% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8570 | 85.70% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9531 | 95.31% |
| Acute Oral Toxicity (c) | III | 0.5656 | 56.56% |
| Estrogen receptor binding | + | 0.7474 | 74.74% |
| Androgen receptor binding | + | 0.5323 | 53.23% |
| Thyroid receptor binding | + | 0.6046 | 60.46% |
| Glucocorticoid receptor binding | + | 0.6494 | 64.94% |
| Aromatase binding | + | 0.8341 | 83.41% |
| PPAR gamma | + | 0.7668 | 76.68% |
| Honey bee toxicity | - | 0.8811 | 88.11% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5445 | 54.45% |
| Fish aquatic toxicity | + | 0.9370 | 93.70% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.27% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.98% | 95.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.68% | 99.18% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.33% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.84% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.02% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.72% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.93% | 93.03% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 85.23% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.32% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.94% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.41% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.68% | 98.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.31% | 82.38% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.84% | 91.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.25% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 50994727 |
| LOTUS | LTS0151375 |
| wikiData | Q105381690 |