(2S)-N,1-dimethyl-N-[(E)-2-(2,3,4-tribromo-5,6-dimethoxyphenyl)ethenyl]pyrrolidine-2-carboxamide
| Internal ID | 8a67e039-f2ef-429f-aba6-4e3dbef3e457 |
| 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-[(E)-2-(2,3,4-tribromo-5,6-dimethoxyphenyl)ethenyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | CN1CCCC1C(=O)N(C)C=CC2=C(C(=C(C(=C2Br)Br)Br)OC)OC |
| SMILES (Isomeric) | CN1CCC[C@H]1C(=O)N(C)/C=C/C2=C(C(=C(C(=C2Br)Br)Br)OC)OC |
| InChI | InChI=1S/C17H21Br3N2O3/c1-21-8-5-6-11(21)17(23)22(2)9-7-10-12(18)13(19)14(20)16(25-4)15(10)24-3/h7,9,11H,5-6,8H2,1-4H3/b9-7+/t11-/m0/s1 |
| InChI Key | XNGRIYWICORTBG-DJYGCBNOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H21Br3N2O3 |
| Molecular Weight | 541.10 g/mol |
| Exact Mass | 539.90818 g/mol |
| Topological Polar Surface Area (TPSA) | 42.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S)-N,1-dimethyl-N-[(E)-2-(2,3,4-tribromo-5,6-dimethoxyphenyl)ethenyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/2s-n1-dimethyl-n-e-2-234-tribromo-56-dimethoxyphenylethenylpyrrolidine-2-carboxamide.jpg "2D Structure of (2S)-N,1-dimethyl-N-[(E)-2-(2,3,4-tribromo-5,6-dimethoxyphenyl)ethenyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | + | 0.7103 | 71.03% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5842 | 58.42% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5208 | 52.08% |
| P-glycoprotein inhibitior | - | 0.8456 | 84.56% |
| P-glycoprotein substrate | - | 0.7124 | 71.24% |
| CYP3A4 substrate | + | 0.5886 | 58.86% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | + | 0.4046 | 40.46% |
| CYP3A4 inhibition | - | 0.6501 | 65.01% |
| CYP2C9 inhibition | - | 0.6710 | 67.10% |
| CYP2C19 inhibition | - | 0.6319 | 63.19% |
| CYP2D6 inhibition | - | 0.6679 | 66.79% |
| CYP1A2 inhibition | + | 0.6020 | 60.20% |
| CYP2C8 inhibition | - | 0.9204 | 92.04% |
| CYP inhibitory promiscuity | + | 0.5759 | 57.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8771 | 87.71% |
| Carcinogenicity (trinary) | Non-required | 0.5940 | 59.40% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9237 | 92.37% |
| Skin irritation | - | 0.7687 | 76.87% |
| Skin corrosion | - | 0.9173 | 91.73% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6973 | 69.73% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5426 | 54.26% |
| skin sensitisation | - | 0.8589 | 85.89% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8693 | 86.93% |
| Acute Oral Toxicity (c) | III | 0.6079 | 60.79% |
| Estrogen receptor binding | + | 0.7387 | 73.87% |
| Androgen receptor binding | - | 0.5365 | 53.65% |
| Thyroid receptor binding | + | 0.5937 | 59.37% |
| Glucocorticoid receptor binding | + | 0.6616 | 66.16% |
| Aromatase binding | + | 0.8024 | 80.24% |
| PPAR gamma | + | 0.6670 | 66.70% |
| Honey bee toxicity | - | 0.8664 | 86.64% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9456 | 94.56% |
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 | 97.17% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.29% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.57% | 93.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.61% | 99.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.41% | 98.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.36% | 97.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.09% | 96.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.96% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.36% | 95.89% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 84.35% | 92.86% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.01% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.54% | 94.33% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.27% | 92.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.35% | 90.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.29% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.25% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.06% | 93.56% |
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 | 23427481 |
| LOTUS | LTS0191352 |
| wikiData | Q105331641 |