(2R)-3-(3-bromo-4-methoxyphenyl)-N-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-N-methylpropanamide
| Internal ID | df9c22ec-b5dd-4167-92db-f019a314c6aa |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives |
| IUPAC Name | (2R)-3-(3-bromo-4-methoxyphenyl)-N-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-N-methylpropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H27Br3N2O3/c1-26(2)19(11-14-6-7-20(29-4)17(24)10-14)22(28)27(3)9-8-15-12-21(30-5)18(25)13-16(15)23/h6-7,10,12-13,19H,8-9,11H2,1-5H3/t19-/m1/s1 |
| InChI Key | IBOWAUDWEABCAW-LJQANCHMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H27Br3N2O3 |
| Molecular Weight | 607.20 g/mol |
| Exact Mass | 605.95513 g/mol |
| Topological Polar Surface Area (TPSA) | 42.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2R)-3-(3-bromo-4-methoxyphenyl)-N-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-N-methylpropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/a07eddb0-83ff-11ee-8cd9-e7ea8f7ff5ed.jpg "2D Structure of (2R)-3-(3-bromo-4-methoxyphenyl)-N-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-N-methylpropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.6712 | 67.12% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8147 | 81.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9737 | 97.37% |
| P-glycoprotein inhibitior | + | 0.7468 | 74.68% |
| P-glycoprotein substrate | + | 0.5478 | 54.78% |
| CYP3A4 substrate | + | 0.6336 | 63.36% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | + | 0.4655 | 46.55% |
| CYP3A4 inhibition | + | 0.5882 | 58.82% |
| CYP2C9 inhibition | - | 0.6372 | 63.72% |
| CYP2C19 inhibition | + | 0.6549 | 65.49% |
| CYP2D6 inhibition | - | 0.6884 | 68.84% |
| CYP1A2 inhibition | + | 0.7163 | 71.63% |
| CYP2C8 inhibition | + | 0.5881 | 58.81% |
| CYP inhibitory promiscuity | + | 0.6845 | 68.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7382 | 73.82% |
| Carcinogenicity (trinary) | Non-required | 0.6356 | 63.56% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9626 | 96.26% |
| Skin irritation | - | 0.7994 | 79.94% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9607 | 96.07% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | - | 0.8556 | 85.56% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8754 | 87.54% |
| Acute Oral Toxicity (c) | III | 0.6148 | 61.48% |
| Estrogen receptor binding | + | 0.8065 | 80.65% |
| Androgen receptor binding | - | 0.5199 | 51.99% |
| Thyroid receptor binding | + | 0.7288 | 72.88% |
| Glucocorticoid receptor binding | + | 0.7812 | 78.12% |
| Aromatase binding | + | 0.6508 | 65.08% |
| PPAR gamma | - | 0.4907 | 49.07% |
| Honey bee toxicity | - | 0.7558 | 75.58% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5245 | 52.45% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.30% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.87% | 90.20% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.42% | 95.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.62% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.96% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.33% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.58% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.43% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.20% | 92.62% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.12% | 90.24% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.95% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.61% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.49% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.44% | 94.73% |
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 | 10698926 |
| LOTUS | LTS0154297 |
| wikiData | Q105036594 |