(2E)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide
| Internal ID | ff94f272-9607-477b-b224-b70f582612cd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | (2E)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24BrN3O3/c21-17-13-16(9-10-22)7-8-19(17)27-12-4-11-23-20(25)18(24-26)14-15-5-2-1-3-6-15/h1-3,5-8,13,26H,4,9-12,14,22H2,(H,23,25)/b24-18+ |
| InChI Key | FNUBIJCPZCGUIN-HKOYGPOVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24BrN3O3 |
| Molecular Weight | 434.30 g/mol |
| Exact Mass | 433.10010 g/mol |
| Topological Polar Surface Area (TPSA) | 96.90 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2E)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/2e-n-3-4-2-aminoethyl-2-bromophenoxypropyl-2-hydroxyimino-3-phenylpropanamide.jpg "2D Structure of (2E)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | - | 0.7201 | 72.01% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7827 | 78.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9170 | 91.70% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8506 | 85.06% |
| P-glycoprotein inhibitior | - | 0.4700 | 47.00% |
| P-glycoprotein substrate | + | 0.5516 | 55.16% |
| CYP3A4 substrate | + | 0.5457 | 54.57% |
| CYP2C9 substrate | - | 0.8144 | 81.44% |
| CYP2D6 substrate | - | 0.7262 | 72.62% |
| CYP3A4 inhibition | - | 0.6274 | 62.74% |
| CYP2C9 inhibition | - | 0.6762 | 67.62% |
| CYP2C19 inhibition | + | 0.5297 | 52.97% |
| CYP2D6 inhibition | - | 0.7001 | 70.01% |
| CYP1A2 inhibition | + | 0.5815 | 58.15% |
| CYP2C8 inhibition | + | 0.8458 | 84.58% |
| CYP inhibitory promiscuity | + | 0.6969 | 69.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6221 | 62.21% |
| Carcinogenicity (trinary) | Non-required | 0.5743 | 57.43% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9880 | 98.80% |
| Skin irritation | - | 0.7678 | 76.78% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8740 | 87.40% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8271 | 82.71% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.9576 | 95.76% |
| Acute Oral Toxicity (c) | III | 0.6576 | 65.76% |
| Estrogen receptor binding | + | 0.9215 | 92.15% |
| Androgen receptor binding | + | 0.8300 | 83.00% |
| Thyroid receptor binding | + | 0.5543 | 55.43% |
| Glucocorticoid receptor binding | + | 0.6658 | 66.58% |
| Aromatase binding | + | 0.7377 | 73.77% |
| PPAR gamma | + | 0.7210 | 72.10% |
| Honey bee toxicity | - | 0.8826 | 88.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6556 | 65.56% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.20% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.81% | 90.20% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.40% | 90.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.07% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.58% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.65% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.88% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.20% | 96.95% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.91% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.80% | 94.73% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 86.33% | 93.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.73% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.34% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.50% | 96.00% |
| CHEMBL3717 | P08581 | Hepatocyte growth factor receptor | 81.41% | 96.55% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.41% | 94.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.17% | 90.71% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.84% | 94.01% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10433037 |
| LOTUS | LTS0042395 |
| wikiData | Q104998519 |