N-[2-(2,5-dibromo-1H-indol-3-yl)ethyl]-4-methyl-2-(methylamino)pentanamide
| Internal ID | 0e1f454c-c438-4db7-9bf8-ad41b290571b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives |
| IUPAC Name | N-[2-(2,5-dibromo-1H-indol-3-yl)ethyl]-4-methyl-2-(methylamino)pentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23Br2N3O/c1-10(2)8-15(20-3)17(23)21-7-6-12-13-9-11(18)4-5-14(13)22-16(12)19/h4-5,9-10,15,20,22H,6-8H2,1-3H3,(H,21,23) |
| InChI Key | NGOMPZFXFWQELT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23Br2N3O |
| Molecular Weight | 445.20 g/mol |
| Exact Mass | 445.01874 g/mol |
| Topological Polar Surface Area (TPSA) | 56.90 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of N-[2-(2,5-dibromo-1H-indol-3-yl)ethyl]-4-methyl-2-(methylamino)pentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-25-dibromo-1h-indol-3-ylethyl-4-methyl-2-methylaminopentanamide.jpg "2D Structure of N-[2-(2,5-dibromo-1H-indol-3-yl)ethyl]-4-methyl-2-(methylamino)pentanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.5772 | 57.72% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5130 | 51.30% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.7832 | 78.32% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8407 | 84.07% |
| P-glycoprotein inhibitior | - | 0.7140 | 71.40% |
| P-glycoprotein substrate | + | 0.6602 | 66.02% |
| CYP3A4 substrate | + | 0.5571 | 55.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6848 | 68.48% |
| CYP3A4 inhibition | + | 0.5843 | 58.43% |
| CYP2C9 inhibition | - | 0.6815 | 68.15% |
| CYP2C19 inhibition | + | 0.6285 | 62.85% |
| CYP2D6 inhibition | - | 0.8780 | 87.80% |
| CYP1A2 inhibition | + | 0.7439 | 74.39% |
| CYP2C8 inhibition | - | 0.6326 | 63.26% |
| CYP inhibitory promiscuity | + | 0.6724 | 67.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8022 | 80.22% |
| Carcinogenicity (trinary) | Non-required | 0.6809 | 68.09% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9938 | 99.38% |
| Skin irritation | - | 0.7709 | 77.09% |
| Skin corrosion | - | 0.9109 | 91.09% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8891 | 88.91% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5103 | 51.03% |
| skin sensitisation | - | 0.8586 | 85.86% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.9069 | 90.69% |
| Acute Oral Toxicity (c) | III | 0.6041 | 60.41% |
| Estrogen receptor binding | + | 0.6003 | 60.03% |
| Androgen receptor binding | + | 0.6653 | 66.53% |
| Thyroid receptor binding | + | 0.7159 | 71.59% |
| Glucocorticoid receptor binding | - | 0.5909 | 59.09% |
| Aromatase binding | - | 0.5468 | 54.68% |
| PPAR gamma | + | 0.6669 | 66.69% |
| Honey bee toxicity | - | 0.9129 | 91.29% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8838 | 88.38% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.19% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.90% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 94.50% | 89.92% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.21% | 98.59% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.68% | 97.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.04% | 92.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.79% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.49% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.30% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.52% | 90.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 85.83% | 97.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.23% | 99.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.12% | 95.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.22% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.10% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.99% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.71% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.23% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.49% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.85% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85103389 |
| LOTUS | LTS0275992 |
| wikiData | Q105179048 |