N-[2-[4-(3-aminopropoxy)-3-bromophenyl]ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
| Internal ID | c3a14642-0cb5-4f28-83ba-d3cd31d8c94e |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | N-[2-[4-(3-aminopropoxy)-3-bromophenyl]ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24Br3N3O4/c1-30-20-16(23)10-14(11-17(20)24)12-18(27-29)21(28)26-7-5-13-3-4-19(15(22)9-13)31-8-2-6-25/h3-4,9-11,29H,2,5-8,12,25H2,1H3,(H,26,28) |
| InChI Key | DODNJSMHJDGKSK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24Br3N3O4 |
| Molecular Weight | 622.10 g/mol |
| Exact Mass | 620.92964 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of N-[2-[4-(3-aminopropoxy)-3-bromophenyl]ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/d147a9c0-8601-11ee-b4a9-2f833517ff41.jpg "2D Structure of N-[2-[4-(3-aminopropoxy)-3-bromophenyl]ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9560 | 95.60% |
| Caco-2 | - | 0.7831 | 78.31% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7516 | 75.16% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.9080 | 90.80% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9054 | 90.54% |
| P-glycoprotein inhibitior | + | 0.5906 | 59.06% |
| P-glycoprotein substrate | + | 0.7369 | 73.69% |
| CYP3A4 substrate | + | 0.5957 | 59.57% |
| CYP2C9 substrate | - | 0.8144 | 81.44% |
| CYP2D6 substrate | - | 0.7262 | 72.62% |
| CYP3A4 inhibition | + | 0.6230 | 62.30% |
| CYP2C9 inhibition | - | 0.6649 | 66.49% |
| CYP2C19 inhibition | + | 0.5132 | 51.32% |
| CYP2D6 inhibition | - | 0.7338 | 73.38% |
| CYP1A2 inhibition | + | 0.5223 | 52.23% |
| CYP2C8 inhibition | + | 0.8208 | 82.08% |
| CYP inhibitory promiscuity | + | 0.6773 | 67.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6021 | 60.21% |
| Carcinogenicity (trinary) | Non-required | 0.5812 | 58.12% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9618 | 96.18% |
| Skin irritation | - | 0.7775 | 77.75% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7482 | 74.82% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8400 | 84.00% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9736 | 97.36% |
| Acute Oral Toxicity (c) | III | 0.6534 | 65.34% |
| Estrogen receptor binding | + | 0.7458 | 74.58% |
| Androgen receptor binding | + | 0.7431 | 74.31% |
| Thyroid receptor binding | + | 0.5902 | 59.02% |
| Glucocorticoid receptor binding | + | 0.7581 | 75.81% |
| Aromatase binding | + | 0.7057 | 70.57% |
| PPAR gamma | + | 0.8049 | 80.49% |
| Honey bee toxicity | - | 0.9170 | 91.70% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4132 | 41.32% |
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 | 98.68% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.21% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.00% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 94.24% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.17% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.96% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.00% | 96.95% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 93.00% | 94.01% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.37% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.13% | 90.20% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.88% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.61% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.93% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.13% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.86% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.79% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.54% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.28% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.07% | 87.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.42% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73835577 |
| LOTUS | LTS0186986 |
| wikiData | Q104985931 |