(2S,3R)-N-[2-(2,5-dibromo-1H-indol-3-yl)ethyl]-3-methyl-2-(methylamino)pentanamide
| Internal ID | 5fc06751-465c-4218-ae80-09e4c2bb0c86 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives |
| IUPAC Name | (2S,3R)-N-[2-(2,5-dibromo-1H-indol-3-yl)ethyl]-3-methyl-2-(methylamino)pentanamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NCCC1=C(NC2=C1C=C(C=C2)Br)Br)NC |
| SMILES (Isomeric) | CC[C@@H](C)[C@@H](C(=O)NCCC1=C(NC2=C1C=C(C=C2)Br)Br)NC |
| InChI | InChI=1S/C17H23Br2N3O/c1-4-10(2)15(20-3)17(23)21-8-7-12-13-9-11(18)5-6-14(13)22-16(12)19/h5-6,9-10,15,20,22H,4,7-8H2,1-3H3,(H,21,23)/t10-,15+/m1/s1 |
| InChI Key | BONVYOKAPOATIH-BMIGLBTASA-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 (2S,3R)-N-[2-(2,5-dibromo-1H-indol-3-yl)ethyl]-3-methyl-2-(methylamino)pentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/2s3r-n-2-25-dibromo-1h-indol-3-ylethyl-3-methyl-2-methylaminopentanamide.jpg "2D Structure of (2S,3R)-N-[2-(2,5-dibromo-1H-indol-3-yl)ethyl]-3-methyl-2-(methylamino)pentanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.6958 | 69.58% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4388 | 43.88% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8087 | 80.87% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.7832 | 78.32% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8906 | 89.06% |
| P-glycoprotein inhibitior | - | 0.6861 | 68.61% |
| P-glycoprotein substrate | + | 0.6143 | 61.43% |
| CYP3A4 substrate | + | 0.5262 | 52.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6848 | 68.48% |
| CYP3A4 inhibition | + | 0.6028 | 60.28% |
| CYP2C9 inhibition | - | 0.7084 | 70.84% |
| CYP2C19 inhibition | + | 0.6073 | 60.73% |
| CYP2D6 inhibition | - | 0.8360 | 83.60% |
| CYP1A2 inhibition | + | 0.8233 | 82.33% |
| CYP2C8 inhibition | - | 0.5770 | 57.70% |
| CYP inhibitory promiscuity | + | 0.6827 | 68.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8022 | 80.22% |
| Carcinogenicity (trinary) | Non-required | 0.6641 | 66.41% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9930 | 99.30% |
| Skin irritation | - | 0.7846 | 78.46% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8400 | 84.00% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8645 | 86.45% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9084 | 90.84% |
| Acute Oral Toxicity (c) | III | 0.5901 | 59.01% |
| Estrogen receptor binding | + | 0.6517 | 65.17% |
| Androgen receptor binding | + | 0.6380 | 63.80% |
| Thyroid receptor binding | + | 0.7657 | 76.57% |
| Glucocorticoid receptor binding | + | 0.5696 | 56.96% |
| Aromatase binding | - | 0.4849 | 48.49% |
| PPAR gamma | + | 0.7110 | 71.10% |
| Honey bee toxicity | - | 0.9269 | 92.69% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7002 | 70.02% |
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 | 98.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.40% | 91.11% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 95.45% | 89.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.45% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.21% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.29% | 98.75% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.93% | 97.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.39% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.07% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.75% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.74% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.40% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.68% | 89.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.51% | 97.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.40% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.65% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.43% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163103556 |
| LOTUS | LTS0063399 |
| wikiData | Q104939334 |