4-methyl-2-(methylamino)-N-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanamide
| Internal ID | 58a02d93-c3ab-4882-b033-b0062ac4750d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives |
| IUPAC Name | 4-methyl-2-(methylamino)-N-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24Br3N3O/c1-10(2)7-15(22-3)18(25)23-6-5-11-12-8-13(19)14(20)9-16(12)24(4)17(11)21/h8-10,15,22H,5-7H2,1-4H3,(H,23,25) |
| InChI Key | KHRZQNJMQDSRQY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24Br3N3O |
| Molecular Weight | 538.10 g/mol |
| Exact Mass | 536.94490 g/mol |
| Topological Polar Surface Area (TPSA) | 46.10 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 4-methyl-2-(methylamino)-N-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/4-methyl-2-methylamino-n-2-256-tribromo-1-methylindol-3-ylethylpentanamide.jpg "2D Structure of 4-methyl-2-(methylamino)-N-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | + | 0.5693 | 56.93% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.3913 | 39.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8990 | 89.90% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.7823 | 78.23% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7259 | 72.59% |
| P-glycoprotein inhibitior | - | 0.6148 | 61.48% |
| P-glycoprotein substrate | + | 0.7403 | 74.03% |
| CYP3A4 substrate | + | 0.5344 | 53.44% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.7133 | 71.33% |
| CYP3A4 inhibition | + | 0.7455 | 74.55% |
| CYP2C9 inhibition | - | 0.6650 | 66.50% |
| CYP2C19 inhibition | + | 0.5978 | 59.78% |
| CYP2D6 inhibition | - | 0.8331 | 83.31% |
| CYP1A2 inhibition | + | 0.6903 | 69.03% |
| CYP2C8 inhibition | - | 0.8068 | 80.68% |
| CYP inhibitory promiscuity | + | 0.7149 | 71.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7822 | 78.22% |
| Carcinogenicity (trinary) | Non-required | 0.6885 | 68.85% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9931 | 99.31% |
| Skin irritation | - | 0.7743 | 77.43% |
| Skin corrosion | - | 0.8954 | 89.54% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7624 | 76.24% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5801 | 58.01% |
| skin sensitisation | - | 0.8645 | 86.45% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9214 | 92.14% |
| Acute Oral Toxicity (c) | III | 0.6359 | 63.59% |
| Estrogen receptor binding | + | 0.7758 | 77.58% |
| Androgen receptor binding | + | 0.6075 | 60.75% |
| Thyroid receptor binding | + | 0.8238 | 82.38% |
| Glucocorticoid receptor binding | + | 0.7275 | 72.75% |
| Aromatase binding | + | 0.6272 | 62.72% |
| PPAR gamma | + | 0.6729 | 67.29% |
| Honey bee toxicity | - | 0.8970 | 89.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9220 | 92.20% |
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 | 99.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 95.02% | 95.34% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.48% | 83.57% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.96% | 90.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 89.06% | 89.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.48% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.72% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.54% | 98.59% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.69% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.37% | 89.62% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.22% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.66% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.71% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.91% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.82% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.77% | 89.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.50% | 96.61% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 81.43% | 97.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.97% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.78% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.17% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063173 |
| LOTUS | LTS0264704 |
| wikiData | Q105141308 |