(E)-N-[4-(3-aminopropylamino)butyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide
| Internal ID | b95135db-8fc1-4d71-a224-3f520a3f1402 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid amides |
| IUPAC Name | (E)-N-[4-(3-aminopropylamino)butyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H25Br2N3O2/c1-24-17-14(18)11-13(12-15(17)19)5-6-16(23)22-10-3-2-8-21-9-4-7-20/h5-6,11-12,21H,2-4,7-10,20H2,1H3,(H,22,23)/b6-5+ |
| InChI Key | BLVNHVOZLUNYRJ-AATRIKPKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H25Br2N3O2 |
| Molecular Weight | 463.20 g/mol |
| Exact Mass | 463.02930 g/mol |
| Topological Polar Surface Area (TPSA) | 76.40 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (E)-N-[4-(3-aminopropylamino)butyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/e-n-4-3-aminopropylaminobutyl-3-35-dibromo-4-methoxyphenylprop-2-enamide.jpg "2D Structure of (E)-N-[4-(3-aminopropylamino)butyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.5067 | 50.67% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8030 | 80.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9164 | 91.64% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5088 | 50.88% |
| BSEP inhibitior | + | 0.6055 | 60.55% |
| P-glycoprotein inhibitior | - | 0.6819 | 68.19% |
| P-glycoprotein substrate | + | 0.6334 | 63.34% |
| CYP3A4 substrate | - | 0.5207 | 52.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7355 | 73.55% |
| CYP3A4 inhibition | + | 0.5333 | 53.33% |
| CYP2C9 inhibition | - | 0.7305 | 73.05% |
| CYP2C19 inhibition | - | 0.6105 | 61.05% |
| CYP2D6 inhibition | - | 0.5240 | 52.40% |
| CYP1A2 inhibition | + | 0.6542 | 65.42% |
| CYP2C8 inhibition | - | 0.5779 | 57.79% |
| CYP inhibitory promiscuity | + | 0.5097 | 50.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7643 | 76.43% |
| Carcinogenicity (trinary) | Non-required | 0.5535 | 55.35% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | - | 0.9087 | 90.87% |
| Skin irritation | - | 0.7063 | 70.63% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.6964 | 69.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8577 | 85.77% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8307 | 83.07% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9623 | 96.23% |
| Acute Oral Toxicity (c) | III | 0.6881 | 68.81% |
| Estrogen receptor binding | + | 0.6335 | 63.35% |
| Androgen receptor binding | + | 0.6473 | 64.73% |
| Thyroid receptor binding | + | 0.8529 | 85.29% |
| Glucocorticoid receptor binding | + | 0.6625 | 66.25% |
| Aromatase binding | + | 0.7224 | 72.24% |
| PPAR gamma | + | 0.7773 | 77.73% |
| Honey bee toxicity | - | 0.9379 | 93.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7548 | 75.48% |
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 | 98.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.28% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.41% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.85% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.46% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.35% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.30% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.25% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.49% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.23% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.98% | 93.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.97% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.97% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.30% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.24% | 90.71% |
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 | 21776133 |
| LOTUS | LTS0044384 |
| wikiData | Q104938197 |