(5S)-5-[(6-bromo-1H-indol-3-yl)methyl]-5-hydroxy-2-imino-1,3-dimethylimidazolidin-4-one
| Internal ID | c11dd584-d10a-4e89-96ec-70bc9f81ce96 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (5S)-5-[(6-bromo-1H-indol-3-yl)methyl]-5-hydroxy-2-imino-1,3-dimethylimidazolidin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H15BrN4O2/c1-18-12(20)14(21,19(2)13(18)16)6-8-7-17-11-5-9(15)3-4-10(8)11/h3-5,7,16-17,21H,6H2,1-2H3/t14-/m0/s1 |
| InChI Key | NPKCNVDEQUTUJO-AWEZNQCLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H15BrN4O2 |
| Molecular Weight | 351.20 g/mol |
| Exact Mass | 350.03784 g/mol |
| Topological Polar Surface Area (TPSA) | 83.40 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (5S)-5-[(6-bromo-1H-indol-3-yl)methyl]-5-hydroxy-2-imino-1,3-dimethylimidazolidin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5s-5-6-bromo-1h-indol-3-ylmethyl-5-hydroxy-2-imino-13-dimethylimidazolidin-4-one.jpg "2D Structure of (5S)-5-[(6-bromo-1H-indol-3-yl)methyl]-5-hydroxy-2-imino-1,3-dimethylimidazolidin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9331 | 93.31% |
| Caco-2 | + | 0.7308 | 73.08% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4895 | 48.95% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5679 | 56.79% |
| P-glycoprotein inhibitior | - | 0.9355 | 93.55% |
| P-glycoprotein substrate | - | 0.6931 | 69.31% |
| CYP3A4 substrate | + | 0.5380 | 53.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7341 | 73.41% |
| CYP3A4 inhibition | - | 0.5084 | 50.84% |
| CYP2C9 inhibition | - | 0.6794 | 67.94% |
| CYP2C19 inhibition | - | 0.6652 | 66.52% |
| CYP2D6 inhibition | - | 0.8226 | 82.26% |
| CYP1A2 inhibition | - | 0.6172 | 61.72% |
| CYP2C8 inhibition | - | 0.7719 | 77.19% |
| CYP inhibitory promiscuity | - | 0.5223 | 52.23% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8422 | 84.22% |
| Carcinogenicity (trinary) | Non-required | 0.5625 | 56.25% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9827 | 98.27% |
| Skin irritation | - | 0.7724 | 77.24% |
| Skin corrosion | - | 0.9218 | 92.18% |
| Ames mutagenesis | + | 0.5356 | 53.56% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5377 | 53.77% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8397 | 83.97% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7961 | 79.61% |
| Acute Oral Toxicity (c) | III | 0.5608 | 56.08% |
| Estrogen receptor binding | + | 0.6688 | 66.88% |
| Androgen receptor binding | + | 0.5743 | 57.43% |
| Thyroid receptor binding | + | 0.6021 | 60.21% |
| Glucocorticoid receptor binding | + | 0.6375 | 63.75% |
| Aromatase binding | + | 0.5789 | 57.89% |
| PPAR gamma | + | 0.5210 | 52.10% |
| Honey bee toxicity | - | 0.8717 | 87.17% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.5510 | 55.10% |
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 | 97.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.12% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.54% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.89% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.85% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.17% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.94% | 89.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.88% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.72% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.68% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.62% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.50% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.78% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.57% | 88.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.89% | 97.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.72% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.79% | 97.28% |
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 | 162971888 |
| LOTUS | LTS0205807 |
| wikiData | Q105183082 |