(5R)-5-[(6-bromo-1H-indol-3-yl)methyl]-5-ethoxy-2-imino-1,3-dimethylimidazolidin-4-one
| Internal ID | 396027ed-0931-477d-bb7c-2fb3a349053c |
| 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]-5-ethoxy-2-imino-1,3-dimethylimidazolidin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19BrN4O2/c1-4-23-16(14(22)20(2)15(18)21(16)3)8-10-9-19-13-7-11(17)5-6-12(10)13/h5-7,9,18-19H,4,8H2,1-3H3/t16-/m1/s1 |
| InChI Key | RNZDQSFDNPIZJE-MRXNPFEDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H19BrN4O2 |
| Molecular Weight | 379.25 g/mol |
| Exact Mass | 378.06914 g/mol |
| Topological Polar Surface Area (TPSA) | 72.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (5R)-5-[(6-bromo-1H-indol-3-yl)methyl]-5-ethoxy-2-imino-1,3-dimethylimidazolidin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5r-5-6-bromo-1h-indol-3-ylmethyl-5-ethoxy-2-imino-13-dimethylimidazolidin-4-one.jpg "2D Structure of (5R)-5-[(6-bromo-1H-indol-3-yl)methyl]-5-ethoxy-2-imino-1,3-dimethylimidazolidin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | + | 0.6311 | 63.11% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5044 | 50.44% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9010 | 90.10% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6385 | 63.85% |
| P-glycoprotein inhibitior | - | 0.8209 | 82.09% |
| P-glycoprotein substrate | - | 0.5974 | 59.74% |
| CYP3A4 substrate | + | 0.6030 | 60.30% |
| CYP2C9 substrate | - | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.7641 | 76.41% |
| CYP3A4 inhibition | - | 0.6094 | 60.94% |
| CYP2C9 inhibition | - | 0.6567 | 65.67% |
| CYP2C19 inhibition | - | 0.6113 | 61.13% |
| CYP2D6 inhibition | - | 0.8267 | 82.67% |
| CYP1A2 inhibition | - | 0.5182 | 51.82% |
| CYP2C8 inhibition | - | 0.6022 | 60.22% |
| CYP inhibitory promiscuity | - | 0.5873 | 58.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7932 | 79.32% |
| Carcinogenicity (trinary) | Non-required | 0.5909 | 59.09% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9867 | 98.67% |
| Skin irritation | - | 0.7792 | 77.92% |
| Skin corrosion | - | 0.9238 | 92.38% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7369 | 73.69% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | - | 0.8438 | 84.38% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7759 | 77.59% |
| Acute Oral Toxicity (c) | III | 0.5753 | 57.53% |
| Estrogen receptor binding | + | 0.6030 | 60.30% |
| Androgen receptor binding | + | 0.7078 | 70.78% |
| Thyroid receptor binding | + | 0.6549 | 65.49% |
| Glucocorticoid receptor binding | + | 0.6421 | 64.21% |
| Aromatase binding | + | 0.6840 | 68.40% |
| PPAR gamma | + | 0.6263 | 62.63% |
| Honey bee toxicity | - | 0.8226 | 82.26% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8635 | 86.35% |
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 | 99.00% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.09% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.47% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.39% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.92% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.46% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.42% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.84% | 89.62% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 90.43% | 89.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.09% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.03% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.00% | 93.99% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 86.86% | 89.49% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.82% | 97.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.11% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.73% | 88.56% |
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 | 162990081 |
| LOTUS | LTS0106044 |
| wikiData | Q105241952 |