Acetamide, N-[3-[[2-(2,4-dibromo-5-methoxyphenyl)ethyl]methylamino]propyl]-
| Internal ID | 72d8aebf-561b-41a3-8833-83c75b60a368 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | N-[3-[2-(2,4-dibromo-5-methoxyphenyl)ethyl-methylamino]propyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22Br2N2O2/c1-11(20)18-6-4-7-19(2)8-5-12-9-15(21-3)14(17)10-13(12)16/h9-10H,4-8H2,1-3H3,(H,18,20) |
| InChI Key | LTWRZAFUDSYWJP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22Br2N2O2 |
| Molecular Weight | 422.15 g/mol |
| Exact Mass | 422.00275 g/mol |
| Topological Polar Surface Area (TPSA) | 41.60 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| 176181-95-6 |
| DTXSID20441613 |
![2D Structure of Acetamide, N-[3-[[2-(2,4-dibromo-5-methoxyphenyl)ethyl]methylamino]propyl]-](https://plantaedb.com/storage/docs/compounds/2023/11/acetamide-n-3-2-24-dibromo-5-methoxyphenylethylmethylaminopropyl-.jpg "2D Structure of Acetamide, N-[3-[[2-(2,4-dibromo-5-methoxyphenyl)ethyl]methylamino]propyl]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.6637 | 66.37% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6950 | 69.50% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8603 | 86.03% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.6855 | 68.55% |
| P-glycoprotein inhibitior | - | 0.7291 | 72.91% |
| P-glycoprotein substrate | + | 0.7445 | 74.45% |
| CYP3A4 substrate | + | 0.6467 | 64.67% |
| CYP2C9 substrate | - | 0.6057 | 60.57% |
| CYP2D6 substrate | + | 0.4600 | 46.00% |
| CYP3A4 inhibition | - | 0.5951 | 59.51% |
| CYP2C9 inhibition | - | 0.9047 | 90.47% |
| CYP2C19 inhibition | - | 0.7916 | 79.16% |
| CYP2D6 inhibition | + | 0.6452 | 64.52% |
| CYP1A2 inhibition | + | 0.6592 | 65.92% |
| CYP2C8 inhibition | - | 0.8059 | 80.59% |
| CYP inhibitory promiscuity | - | 0.8551 | 85.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7582 | 75.82% |
| Carcinogenicity (trinary) | Non-required | 0.6199 | 61.99% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9838 | 98.38% |
| Skin irritation | - | 0.7467 | 74.67% |
| Skin corrosion | - | 0.8840 | 88.40% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7613 | 76.13% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7939 | 79.39% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8061 | 80.61% |
| Acute Oral Toxicity (c) | III | 0.5492 | 54.92% |
| Estrogen receptor binding | + | 0.5637 | 56.37% |
| Androgen receptor binding | - | 0.7956 | 79.56% |
| Thyroid receptor binding | + | 0.6020 | 60.20% |
| Glucocorticoid receptor binding | - | 0.6045 | 60.45% |
| Aromatase binding | + | 0.5684 | 56.84% |
| PPAR gamma | + | 0.6202 | 62.02% |
| Honey bee toxicity | - | 0.8402 | 84.02% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.9271 | 92.71% |
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 | 99.28% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.77% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.49% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.18% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.68% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.52% | 96.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.01% | 87.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.49% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.37% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.18% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.78% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.67% | 97.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.21% | 95.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.98% | 98.59% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.56% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.46% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.15% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.47% | 91.19% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.75% | 96.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.95% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10550134 |
| LOTUS | LTS0242449 |
| wikiData | Q82258451 |