3-benzyl-6-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
| Internal ID | 53b263b4-a99c-4649-82e4-1e88f25669b6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-benzyl-6-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H21N3O2/c1-24-19(12-15-13-22-17-10-6-5-9-16(15)17)20(25)23-18(21(24)26)11-14-7-3-2-4-8-14/h2-10,13,18-19,22H,11-12H2,1H3,(H,23,25) |
| InChI Key | XTHCOAZHAYZMDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H21N3O2 |
| Molecular Weight | 347.40 g/mol |
| Exact Mass | 347.16337692 g/mol |
| Topological Polar Surface Area (TPSA) | 65.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | + | 0.7077 | 70.77% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5178 | 51.78% |
| OATP2B1 inhibitior | - | 0.7090 | 70.90% |
| OATP1B1 inhibitior | + | 0.9015 | 90.15% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6006 | 60.06% |
| BSEP inhibitior | + | 0.9540 | 95.40% |
| P-glycoprotein inhibitior | - | 0.5755 | 57.55% |
| P-glycoprotein substrate | - | 0.5603 | 56.03% |
| CYP3A4 substrate | + | 0.6282 | 62.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7750 | 77.50% |
| CYP3A4 inhibition | - | 0.5121 | 51.21% |
| CYP2C9 inhibition | - | 0.8197 | 81.97% |
| CYP2C19 inhibition | - | 0.7249 | 72.49% |
| CYP2D6 inhibition | - | 0.7986 | 79.86% |
| CYP1A2 inhibition | - | 0.7942 | 79.42% |
| CYP2C8 inhibition | - | 0.8402 | 84.02% |
| CYP inhibitory promiscuity | + | 0.5196 | 51.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6400 | 64.00% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9950 | 99.50% |
| Skin irritation | - | 0.7959 | 79.59% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9120 | 91.20% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.9117 | 91.17% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7362 | 73.62% |
| Acute Oral Toxicity (c) | III | 0.5284 | 52.84% |
| Estrogen receptor binding | + | 0.6835 | 68.35% |
| Androgen receptor binding | - | 0.5269 | 52.69% |
| Thyroid receptor binding | - | 0.6785 | 67.85% |
| Glucocorticoid receptor binding | + | 0.7205 | 72.05% |
| Aromatase binding | - | 0.5258 | 52.58% |
| PPAR gamma | - | 0.5982 | 59.82% |
| Honey bee toxicity | - | 0.8899 | 88.99% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.5643 | 56.43% |
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 | 99.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.24% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.92% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.69% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.04% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.24% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.94% | 94.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.66% | 98.59% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.55% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.94% | 88.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.26% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.88% | 92.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.82% | 83.82% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.51% | 96.25% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.05% | 92.67% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 81.44% | 99.52% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.51% | 94.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.31% | 96.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.20% | 89.00% |
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 | 162905671 |
| LOTUS | LTS0135095 |
| wikiData | Q105341558 |