(2S)-N-[(Z)-2-(2,4-dibromo-5-methoxyphenyl)ethenyl]-1-methylpyrrolidine-2-carboxamide
| Internal ID | e8a7e412-7317-454d-8b52-679bf1c15fc7 |
| 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-[(Z)-2-(2,4-dibromo-5-methoxyphenyl)ethenyl]-1-methylpyrrolidine-2-carboxamide |
| SMILES (Canonical) | CN1CCCC1C(=O)NC=CC2=CC(=C(C=C2Br)Br)OC |
| SMILES (Isomeric) | CN1CCC[C@H]1C(=O)N/C=C\C2=CC(=C(C=C2Br)Br)OC |
| InChI | InChI=1S/C15H18Br2N2O2/c1-19-7-3-4-13(19)15(20)18-6-5-10-8-14(21-2)12(17)9-11(10)16/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,18,20)/b6-5-/t13-/m0/s1 |
| InChI Key | DPCFPCPMRIZROA-SZZPACECSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18Br2N2O2 |
| Molecular Weight | 418.12 g/mol |
| Exact Mass | 417.97145 g/mol |
| Topological Polar Surface Area (TPSA) | 41.60 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(Z)-2-(2,4-dibromo-5-methoxyphenyl)ethenyl]-1-methylpyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/2s-n-z-2-24-dibromo-5-methoxyphenylethenyl-1-methylpyrrolidine-2-carboxamide.jpg "2D Structure of (2S)-N-[(Z)-2-(2,4-dibromo-5-methoxyphenyl)ethenyl]-1-methylpyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.6527 | 65.27% |
| 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 | + | 0.8846 | 88.46% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5814 | 58.14% |
| P-glycoprotein inhibitior | - | 0.9484 | 94.84% |
| P-glycoprotein substrate | + | 0.5100 | 51.00% |
| CYP3A4 substrate | + | 0.6266 | 62.66% |
| 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 | - | 0.7897 | 78.97% |
| 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 | - | 0.9825 | 98.25% |
| Skin irritation | - | 0.7515 | 75.15% |
| Skin corrosion | - | 0.9017 | 90.17% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7682 | 76.82% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5616 | 56.16% |
| skin sensitisation | - | 0.8658 | 86.58% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8261 | 82.61% |
| Acute Oral Toxicity (c) | III | 0.6377 | 63.77% |
| Estrogen receptor binding | + | 0.6994 | 69.94% |
| Androgen receptor binding | - | 0.6225 | 62.25% |
| Thyroid receptor binding | + | 0.6146 | 61.46% |
| Glucocorticoid receptor binding | - | 0.5184 | 51.84% |
| Aromatase binding | + | 0.7664 | 76.64% |
| PPAR gamma | + | 0.6365 | 63.65% |
| Honey bee toxicity | - | 0.8983 | 89.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| 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 | 98.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.29% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.00% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.33% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.29% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.65% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.32% | 96.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.68% | 99.18% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.97% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.11% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.47% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.77% | 85.14% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.32% | 97.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.88% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.33% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.32% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.25% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.12% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11304640 |
| LOTUS | LTS0197677 |
| wikiData | Q104986416 |