(2E)-N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-methylpropanamide
| Internal ID | 397e3688-02d5-4d71-beb1-aa39594593da |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | (2E)-N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-methylpropanamide |
| SMILES (Canonical) | CN(CCCOC1=C(C=C(C=C1Br)CCN)Br)C(=O)C(=NO)CC2=CC(=C(C=C2)OC)Br |
| SMILES (Isomeric) | CN(CCCOC1=C(C=C(C=C1Br)CCN)Br)C(=O)/C(=N/O)/CC2=CC(=C(C=C2)OC)Br |
| InChI | InChI=1S/C22H26Br3N3O4/c1-28(8-3-9-32-21-17(24)11-15(6-7-26)12-18(21)25)22(29)19(27-30)13-14-4-5-20(31-2)16(23)10-14/h4-5,10-12,30H,3,6-9,13,26H2,1-2H3/b27-19+ |
| InChI Key | MNHIISWBOFXGNZ-ZXVVBBHZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26Br3N3O4 |
| Molecular Weight | 636.20 g/mol |
| Exact Mass | 634.94529 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (2E)-N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-methylpropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/13e712d0-8700-11ee-91b1-01ffca293841.jpg "2D Structure of (2E)-N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-methylpropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9578 | 95.78% |
| Caco-2 | - | 0.7233 | 72.33% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5431 | 54.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9081 | 90.81% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9755 | 97.55% |
| P-glycoprotein inhibitior | + | 0.6367 | 63.67% |
| P-glycoprotein substrate | + | 0.5852 | 58.52% |
| CYP3A4 substrate | + | 0.6664 | 66.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7401 | 74.01% |
| CYP3A4 inhibition | + | 0.6792 | 67.92% |
| CYP2C9 inhibition | - | 0.7119 | 71.19% |
| CYP2C19 inhibition | - | 0.6010 | 60.10% |
| CYP2D6 inhibition | - | 0.6938 | 69.38% |
| CYP1A2 inhibition | - | 0.6467 | 64.67% |
| CYP2C8 inhibition | + | 0.7234 | 72.34% |
| CYP inhibitory promiscuity | - | 0.7085 | 70.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6021 | 60.21% |
| Carcinogenicity (trinary) | Non-required | 0.5624 | 56.24% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9790 | 97.90% |
| Skin irritation | - | 0.7761 | 77.61% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7945 | 79.45% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8215 | 82.15% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9568 | 95.68% |
| Acute Oral Toxicity (c) | III | 0.6342 | 63.42% |
| Estrogen receptor binding | + | 0.8915 | 89.15% |
| Androgen receptor binding | + | 0.6318 | 63.18% |
| Thyroid receptor binding | + | 0.6296 | 62.96% |
| Glucocorticoid receptor binding | + | 0.8195 | 81.95% |
| Aromatase binding | + | 0.7481 | 74.81% |
| PPAR gamma | + | 0.5906 | 59.06% |
| Honey bee toxicity | - | 0.8605 | 86.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.8769 | 87.69% |
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 | 98.34% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.28% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 95.41% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.03% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.13% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.64% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.31% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.30% | 98.75% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.46% | 87.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.80% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.68% | 96.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.56% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.77% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.46% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.16% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.56% | 93.18% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.02% | 91.11% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.70% | 94.01% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.61% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.01% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10258536 |
| LOTUS | LTS0272196 |
| wikiData | Q105168368 |