(2S)-3-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-2-[(6-bromo-1H-indole-3-carbonyl)amino]propanoic acid
| Internal ID | b0770cac-d133-4f9f-ab3b-6d85acf5cb99 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2S)-3-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-2-[(6-bromo-1H-indole-3-carbonyl)amino]propanoic acid |
| SMILES (Canonical) | C1C(NC(=N1)N)CC(C(=O)O)NC(=O)C2=CNC3=C2C=CC(=C3)Br |
| SMILES (Isomeric) | C1[C@H](NC(=N1)N)C[C@@H](C(=O)O)NC(=O)C2=CNC3=C2C=CC(=C3)Br |
| InChI | InChI=1S/C15H16BrN5O3/c16-7-1-2-9-10(6-18-11(9)3-7)13(22)21-12(14(23)24)4-8-5-19-15(17)20-8/h1-3,6,8,12,18H,4-5H2,(H,21,22)(H,23,24)(H3,17,19,20)/t8-,12+/m1/s1 |
| InChI Key | UISROLYEXAVQEQ-PELKAZGASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16BrN5O3 |
| Molecular Weight | 394.22 g/mol |
| Exact Mass | 393.04365 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S)-3-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-2-[(6-bromo-1H-indole-3-carbonyl)amino]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c85a17c0-8612-11ee-be78-b5c453ea9ff5.jpg "2D Structure of (2S)-3-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-2-[(6-bromo-1H-indole-3-carbonyl)amino]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8274 | 82.74% |
| Caco-2 | - | 0.8292 | 82.92% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4346 | 43.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9162 | 91.62% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.6409 | 64.09% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4554 | 45.54% |
| P-glycoprotein inhibitior | - | 0.9139 | 91.39% |
| P-glycoprotein substrate | + | 0.5938 | 59.38% |
| CYP3A4 substrate | + | 0.5540 | 55.40% |
| CYP2C9 substrate | - | 0.8123 | 81.23% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.7946 | 79.46% |
| CYP2C9 inhibition | - | 0.8491 | 84.91% |
| CYP2C19 inhibition | - | 0.8439 | 84.39% |
| CYP2D6 inhibition | - | 0.8446 | 84.46% |
| CYP1A2 inhibition | - | 0.6451 | 64.51% |
| CYP2C8 inhibition | - | 0.6630 | 66.30% |
| CYP inhibitory promiscuity | - | 0.9635 | 96.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8122 | 81.22% |
| Carcinogenicity (trinary) | Non-required | 0.6157 | 61.57% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9805 | 98.05% |
| Skin irritation | - | 0.7825 | 78.25% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7519 | 75.19% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5708 | 57.08% |
| skin sensitisation | - | 0.8500 | 85.00% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9451 | 94.51% |
| Acute Oral Toxicity (c) | III | 0.5883 | 58.83% |
| Estrogen receptor binding | + | 0.6043 | 60.43% |
| Androgen receptor binding | + | 0.7009 | 70.09% |
| Thyroid receptor binding | - | 0.5612 | 56.12% |
| Glucocorticoid receptor binding | + | 0.7441 | 74.41% |
| Aromatase binding | + | 0.7502 | 75.02% |
| PPAR gamma | + | 0.6587 | 65.87% |
| Honey bee toxicity | - | 0.8413 | 84.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.6831 | 68.31% |
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 | 98.43% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.53% | 94.45% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 92.48% | 82.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.41% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.97% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.36% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.86% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.65% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.17% | 89.62% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 85.87% | 89.92% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.90% | 93.56% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 84.52% | 87.50% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 84.23% | 92.80% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.13% | 80.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.11% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.72% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.66% | 88.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.59% | 97.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.07% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.99% | 93.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.31% | 83.82% |
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 | 15284836 |
| LOTUS | LTS0158922 |
| wikiData | Q105273560 |