(5R)-5-[(6-bromo-1H-indol-3-yl)methyl]-2-imino-5-methoxy-1,3-dimethylimidazolidin-4-one
| Internal ID | 21ce7f05-b9c6-460c-a90b-142723ec154d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (5R)-5-[(6-bromo-1H-indol-3-yl)methyl]-2-imino-5-methoxy-1,3-dimethylimidazolidin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H17BrN4O2/c1-19-13(21)15(22-3,20(2)14(19)17)7-9-8-18-12-6-10(16)4-5-11(9)12/h4-6,8,17-18H,7H2,1-3H3/t15-/m1/s1 |
| InChI Key | QGMVWWCRCSOHMZ-OAHLLOKOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H17BrN4O2 |
| Molecular Weight | 365.22 g/mol |
| Exact Mass | 364.05349 g/mol |
| Topological Polar Surface Area (TPSA) | 72.40 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5R)-5-[(6-bromo-1H-indol-3-yl)methyl]-2-imino-5-methoxy-1,3-dimethylimidazolidin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5r-5-6-bromo-1h-indol-3-ylmethyl-2-imino-5-methoxy-13-dimethylimidazolidin-4-one.jpg "2D Structure of (5R)-5-[(6-bromo-1H-indol-3-yl)methyl]-2-imino-5-methoxy-1,3-dimethylimidazolidin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9594 | 95.94% |
| Caco-2 | + | 0.6150 | 61.50% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4813 | 48.13% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9222 | 92.22% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7038 | 70.38% |
| P-glycoprotein inhibitior | - | 0.8653 | 86.53% |
| P-glycoprotein substrate | - | 0.6408 | 64.08% |
| CYP3A4 substrate | + | 0.5937 | 59.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7341 | 73.41% |
| CYP3A4 inhibition | + | 0.6370 | 63.70% |
| CYP2C9 inhibition | - | 0.6124 | 61.24% |
| CYP2C19 inhibition | - | 0.5508 | 55.08% |
| CYP2D6 inhibition | - | 0.8335 | 83.35% |
| CYP1A2 inhibition | - | 0.5397 | 53.97% |
| CYP2C8 inhibition | - | 0.6186 | 61.86% |
| CYP inhibitory promiscuity | + | 0.6724 | 67.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8432 | 84.32% |
| Carcinogenicity (trinary) | Non-required | 0.5757 | 57.57% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9903 | 99.03% |
| Skin irritation | - | 0.7806 | 78.06% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3850 | 38.50% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | - | 0.8549 | 85.49% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8056 | 80.56% |
| Acute Oral Toxicity (c) | III | 0.5457 | 54.57% |
| Estrogen receptor binding | + | 0.6405 | 64.05% |
| Androgen receptor binding | + | 0.6482 | 64.82% |
| Thyroid receptor binding | + | 0.6720 | 67.20% |
| Glucocorticoid receptor binding | + | 0.6340 | 63.40% |
| Aromatase binding | + | 0.7372 | 73.72% |
| PPAR gamma | + | 0.5678 | 56.78% |
| Honey bee toxicity | - | 0.8261 | 82.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6781 | 67.81% |
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 | 98.55% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.76% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.21% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.12% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.80% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.88% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.51% | 93.40% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.07% | 89.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.77% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.57% | 86.33% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.65% | 85.49% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.26% | 89.44% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.78% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.40% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163020276 |
| LOTUS | LTS0168766 |
| wikiData | Q105220441 |