methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate
| Internal ID | b914b814-8fba-4618-a575-7301f1c5999d |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28Br3N3O6/c1-30(24(32)35-3)9-4-10-36-22-18(26)12-16(13-19(22)27)7-8-28-23(31)20(29-33)14-15-5-6-21(34-2)17(25)11-15/h5-6,11-13,33H,4,7-10,14H2,1-3H3,(H,28,31)/b29-20+ |
| InChI Key | MEVGLLZJEYGKGP-ZTKZIYFRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H28Br3N3O6 |
| Molecular Weight | 694.20 g/mol |
| Exact Mass | 692.95077 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate](https://plantaedb.com/storage/docs/compounds/2023/11/cb80ea10-80ba-11ee-bd65-2b6ace577b61.jpg "2D Structure of methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8937 | 89.37% |
| Caco-2 | - | 0.8239 | 82.39% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5752 | 57.52% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8933 | 89.33% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8687 | 86.87% |
| P-glycoprotein inhibitior | + | 0.7098 | 70.98% |
| P-glycoprotein substrate | + | 0.6814 | 68.14% |
| CYP3A4 substrate | + | 0.7013 | 70.13% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8066 | 80.66% |
| CYP3A4 inhibition | + | 0.5998 | 59.98% |
| CYP2C9 inhibition | - | 0.6873 | 68.73% |
| CYP2C19 inhibition | - | 0.5841 | 58.41% |
| CYP2D6 inhibition | - | 0.8158 | 81.58% |
| CYP1A2 inhibition | - | 0.7268 | 72.68% |
| CYP2C8 inhibition | + | 0.7308 | 73.08% |
| CYP inhibitory promiscuity | - | 0.7899 | 78.99% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6111 | 61.11% |
| Carcinogenicity (trinary) | Non-required | 0.5426 | 54.26% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.9484 | 94.84% |
| Skin irritation | - | 0.7779 | 77.79% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8082 | 80.82% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8315 | 83.15% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.9351 | 93.51% |
| Acute Oral Toxicity (c) | III | 0.5999 | 59.99% |
| Estrogen receptor binding | + | 0.8051 | 80.51% |
| Androgen receptor binding | + | 0.7087 | 70.87% |
| Thyroid receptor binding | + | 0.5307 | 53.07% |
| Glucocorticoid receptor binding | + | 0.5836 | 58.36% |
| Aromatase binding | + | 0.6890 | 68.90% |
| PPAR gamma | + | 0.6939 | 69.39% |
| Honey bee toxicity | - | 0.8315 | 83.15% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9773 | 97.73% |
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 | 97.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.91% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.64% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.17% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.87% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.26% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.12% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.35% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.37% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.01% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.47% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.54% | 90.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.31% | 96.90% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.68% | 91.11% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.71% | 94.01% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.59% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.26% | 95.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.76% | 87.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.51% | 92.88% |
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 | 10985336 |
| LOTUS | LTS0256578 |
| wikiData | Q105162441 |