N,1-dimethyl-N-[2-(2,3,4-tribromo-5-methoxyphenyl)ethenyl]pyrrolidine-2-carboxamide
| Internal ID | e018e10e-0ae3-4aac-a9c0-2f5971e28943 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives |
| IUPAC Name | N,1-dimethyl-N-[2-(2,3,4-tribromo-5-methoxyphenyl)ethenyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19Br3N2O2/c1-20-7-4-5-11(20)16(22)21(2)8-6-10-9-12(23-3)14(18)15(19)13(10)17/h6,8-9,11H,4-5,7H2,1-3H3 |
| InChI Key | GLXFJBRUDZJHSD-UHFFFAOYSA-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 N,1-dimethyl-N-[2-(2,3,4-tribromo-5-methoxyphenyl)ethenyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/n1-dimethyl-n-2-234-tribromo-5-methoxyphenylethenylpyrrolidine-2-carboxamide.jpg "2D Structure of N,1-dimethyl-N-[2-(2,3,4-tribromo-5-methoxyphenyl)ethenyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.7135 | 71.35% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6063 | 60.63% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9032 | 90.32% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6313 | 63.13% |
| P-glycoprotein inhibitior | - | 0.9047 | 90.47% |
| P-glycoprotein substrate | - | 0.5445 | 54.45% |
| CYP3A4 substrate | + | 0.6026 | 60.26% |
| 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 | - | 0.8594 | 85.94% |
| 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 | - | 0.9560 | 95.60% |
| Skin irritation | - | 0.7613 | 76.13% |
| Skin corrosion | - | 0.9012 | 90.12% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7425 | 74.25% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8570 | 85.70% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8401 | 84.01% |
| Acute Oral Toxicity (c) | III | 0.5656 | 56.56% |
| Estrogen receptor binding | + | 0.8339 | 83.39% |
| Androgen receptor binding | - | 0.4844 | 48.44% |
| Thyroid receptor binding | + | 0.5204 | 52.04% |
| Glucocorticoid receptor binding | + | 0.5629 | 56.29% |
| Aromatase binding | + | 0.8090 | 80.90% |
| PPAR gamma | + | 0.7601 | 76.01% |
| Honey bee toxicity | - | 0.8597 | 85.97% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 | 98.52% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.19% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.56% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.22% | 90.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.50% | 99.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.35% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.34% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.51% | 91.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.85% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.77% | 98.75% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 83.52% | 92.86% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.56% | 97.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.13% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.09% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.88% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.63% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.49% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73189179 |
| LOTUS | LTS0046796 |
| wikiData | Q105011411 |