(2E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
| Internal ID | 7a295d65-0824-41d4-a1ba-a9185c0a0997 |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | (2E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(=NO)C(=O)NCCC2=CC(=C(C(=C2)Br)OCCCN)Br |
| SMILES (Isomeric) | C1=CC=C(C=C1)C/C(=N\O)/C(=O)NCCC2=CC(=C(C(=C2)Br)OCCCN)Br |
| InChI | InChI=1S/C20H23Br2N3O3/c21-16-11-15(12-17(22)19(16)28-10-4-8-23)7-9-24-20(26)18(25-27)13-14-5-2-1-3-6-14/h1-3,5-6,11-12,27H,4,7-10,13,23H2,(H,24,26)/b25-18+ |
| InChI Key | YQDRTUZZXFNDLI-XIEYBQDHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H23Br2N3O3 |
| Molecular Weight | 513.20 g/mol |
| Exact Mass | 513.00857 g/mol |
| Topological Polar Surface Area (TPSA) | 96.90 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/2e-n-2-4-3-aminopropoxy-35-dibromophenylethyl-2-hydroxyimino-3-phenylpropanamide.jpg "2D Structure of (2E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | - | 0.8390 | 83.90% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7827 | 78.27% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9177 | 91.77% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7647 | 76.47% |
| P-glycoprotein inhibitior | - | 0.4676 | 46.76% |
| P-glycoprotein substrate | + | 0.5188 | 51.88% |
| CYP3A4 substrate | + | 0.5652 | 56.52% |
| 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 | + | 0.8185 | 81.85% |
| 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 | - | 0.9807 | 98.07% |
| Skin irritation | - | 0.7678 | 76.78% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8103 | 81.03% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8271 | 82.71% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.9385 | 93.85% |
| Acute Oral Toxicity (c) | III | 0.6576 | 65.76% |
| Estrogen receptor binding | + | 0.8633 | 86.33% |
| Androgen receptor binding | + | 0.8040 | 80.40% |
| Thyroid receptor binding | + | 0.6096 | 60.96% |
| Glucocorticoid receptor binding | + | 0.7176 | 71.76% |
| Aromatase binding | + | 0.7947 | 79.47% |
| PPAR gamma | + | 0.8369 | 83.69% |
| Honey bee toxicity | - | 0.9262 | 92.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.12% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.64% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.33% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.43% | 94.73% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 90.39% | 93.81% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.96% | 95.50% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 86.99% | 94.01% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.80% | 96.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.41% | 87.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.52% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.01% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.92% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.81% | 97.21% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.75% | 90.24% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.55% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.09% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.34% | 90.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.21% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9983931 |
| LOTUS | LTS0161505 |
| wikiData | Q105352165 |