(2S)-1-methyl-N-[(E)-2-(2,3,4-tribromo-5-methoxyphenyl)ethenyl]pyrrolidine-2-carboxamide
| Internal ID | 4c00ee85-3104-49cd-a6c4-1c0334c3a556 |
| 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)-1-methyl-N-[(E)-2-(2,3,4-tribromo-5-methoxyphenyl)ethenyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | CN1CCCC1C(=O)NC=CC2=CC(=C(C(=C2Br)Br)Br)OC |
| SMILES (Isomeric) | CN1CCC[C@H]1C(=O)N/C=C/C2=CC(=C(C(=C2Br)Br)Br)OC |
| InChI | InChI=1S/C15H17Br3N2O2/c1-20-7-3-4-10(20)15(21)19-6-5-9-8-11(22-2)13(17)14(18)12(9)16/h5-6,8,10H,3-4,7H2,1-2H3,(H,19,21)/b6-5+/t10-/m0/s1 |
| InChI Key | GBMTWUQCIKSBFB-PORFMDCZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H17Br3N2O2 |
| Molecular Weight | 497.00 g/mol |
| Exact Mass | 495.88197 g/mol |
| Topological Polar Surface Area (TPSA) | 41.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S)-1-methyl-N-[(E)-2-(2,3,4-tribromo-5-methoxyphenyl)ethenyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/2s-1-methyl-n-e-2-234-tribromo-5-methoxyphenylethenylpyrrolidine-2-carboxamide.jpg "2D Structure of (2S)-1-methyl-N-[(E)-2-(2,3,4-tribromo-5-methoxyphenyl)ethenyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.5432 | 54.32% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5328 | 53.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8974 | 89.74% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5748 | 57.48% |
| P-glycoprotein inhibitior | - | 0.9528 | 95.28% |
| P-glycoprotein substrate | - | 0.5676 | 56.76% |
| CYP3A4 substrate | + | 0.6208 | 62.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4392 | 43.92% |
| CYP3A4 inhibition | - | 0.5055 | 50.55% |
| CYP2C9 inhibition | - | 0.6462 | 64.62% |
| CYP2C19 inhibition | - | 0.5464 | 54.64% |
| CYP2D6 inhibition | - | 0.5599 | 55.99% |
| CYP1A2 inhibition | + | 0.6172 | 61.72% |
| CYP2C8 inhibition | - | 0.8115 | 81.15% |
| CYP inhibitory promiscuity | + | 0.6360 | 63.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8071 | 80.71% |
| Carcinogenicity (trinary) | Non-required | 0.6426 | 64.26% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9675 | 96.75% |
| Skin irritation | - | 0.7515 | 75.15% |
| Skin corrosion | - | 0.9017 | 90.17% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7280 | 72.80% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6023 | 60.23% |
| skin sensitisation | - | 0.8658 | 86.58% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7473 | 74.73% |
| Acute Oral Toxicity (c) | III | 0.6377 | 63.77% |
| Estrogen receptor binding | + | 0.7212 | 72.12% |
| Androgen receptor binding | + | 0.5828 | 58.28% |
| Thyroid receptor binding | + | 0.5790 | 57.90% |
| Glucocorticoid receptor binding | - | 0.5065 | 50.65% |
| Aromatase binding | + | 0.7000 | 70.00% |
| PPAR gamma | + | 0.7311 | 73.11% |
| Honey bee toxicity | - | 0.8922 | 89.22% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9560 | 95.60% |
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 | 97.82% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.21% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.48% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.96% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.84% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.74% | 98.95% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.42% | 99.18% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.38% | 91.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.30% | 91.07% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.29% | 97.47% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.27% | 92.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.11% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.61% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.26% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.64% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.50% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.48% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.47% | 91.19% |
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 | 13945686 |
| LOTUS | LTS0057784 |
| wikiData | Q104375687 |