1-methyl-N-[2-(2,3,4-tribromo-5-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
| Internal ID | b2ba07e6-2ff0-4717-9d40-acb1a7689caf |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 1-methyl-N-[2-(2,3,4-tribromo-5-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | CN1CCCC1C(=O)NCCC2=CC(=C(C(=C2Br)Br)Br)OC |
| SMILES (Isomeric) | CN1CCCC1C(=O)NCCC2=CC(=C(C(=C2Br)Br)Br)OC |
| InChI | InChI=1S/C15H19Br3N2O2/c1-20-7-3-4-10(20)15(21)19-6-5-9-8-11(22-2)13(17)14(18)12(9)16/h8,10H,3-7H2,1-2H3,(H,19,21) |
| InChI Key | QZIAZAUGGXAPPH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19Br3N2O2 |
| Molecular Weight | 499.00 g/mol |
| Exact Mass | 497.89762 g/mol |
| Topological Polar Surface Area (TPSA) | 41.60 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-methyl-N-[2-(2,3,4-tribromo-5-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/1-methyl-n-2-234-tribromo-5-methoxyphenylethylpyrrolidine-2-carboxamide.jpg "2D Structure of 1-methyl-N-[2-(2,3,4-tribromo-5-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.6489 | 64.89% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.6260 | 62.60% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5181 | 51.81% |
| P-glycoprotein inhibitior | - | 0.8988 | 89.88% |
| P-glycoprotein substrate | + | 0.7671 | 76.71% |
| CYP3A4 substrate | + | 0.6147 | 61.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5248 | 52.48% |
| CYP3A4 inhibition | - | 0.8001 | 80.01% |
| CYP2C9 inhibition | - | 0.6733 | 67.33% |
| CYP2C19 inhibition | - | 0.5416 | 54.16% |
| CYP2D6 inhibition | + | 0.8020 | 80.20% |
| CYP1A2 inhibition | + | 0.5878 | 58.78% |
| CYP2C8 inhibition | - | 0.8236 | 82.36% |
| CYP inhibitory promiscuity | + | 0.5720 | 57.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7771 | 77.71% |
| Carcinogenicity (trinary) | Non-required | 0.6762 | 67.62% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9182 | 91.82% |
| Skin irritation | - | 0.7428 | 74.28% |
| Skin corrosion | - | 0.8878 | 88.78% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7784 | 77.84% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6017 | 60.17% |
| skin sensitisation | - | 0.8679 | 86.79% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8482 | 84.82% |
| Acute Oral Toxicity (c) | III | 0.6508 | 65.08% |
| Estrogen receptor binding | + | 0.8034 | 80.34% |
| Androgen receptor binding | + | 0.6032 | 60.32% |
| Thyroid receptor binding | + | 0.6131 | 61.31% |
| Glucocorticoid receptor binding | - | 0.5570 | 55.70% |
| Aromatase binding | + | 0.5970 | 59.70% |
| PPAR gamma | + | 0.6277 | 62.77% |
| Honey bee toxicity | - | 0.9146 | 91.46% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8511 | 85.11% |
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 | 99.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.50% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.64% | 90.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.80% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.00% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.61% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.26% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.94% | 95.56% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.45% | 94.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.17% | 99.18% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.94% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.13% | 94.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 83.97% | 97.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.95% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.91% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.19% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.93% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.64% | 91.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.65% | 100.00% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 80.51% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.31% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.01% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13945688 |
| LOTUS | LTS0080860 |
| wikiData | Q105004314 |