Cyclo(L-leucyl-L-trytophyl)
| Internal ID | 29004e6b-531d-4313-a7f3-61bee6a06422 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H21N3O2/c1-10(2)7-14-16(21)20-15(17(22)19-14)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,22)(H,20,21) |
| InChI Key | BZUNCDPEEKFTCX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H21N3O2 |
| Molecular Weight | 299.37 g/mol |
| Exact Mass | 299.16337692 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 3-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione |
| RefChem:129282 |
| Cyclo(L-Leu-L-Trp) |
| SCHEMBL14952762 |
| CHEBI:200687 |
| CHEBI:201656 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.6199 | 61.99% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6925 | 69.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9324 | 93.24% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.7668 | 76.68% |
| OCT2 inhibitior | - | 0.8216 | 82.16% |
| BSEP inhibitior | + | 0.7667 | 76.67% |
| P-glycoprotein inhibitior | - | 0.8503 | 85.03% |
| P-glycoprotein substrate | - | 0.5651 | 56.51% |
| CYP3A4 substrate | + | 0.5338 | 53.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8112 | 81.12% |
| CYP3A4 inhibition | - | 0.7103 | 71.03% |
| CYP2C9 inhibition | - | 0.8064 | 80.64% |
| CYP2C19 inhibition | - | 0.5313 | 53.13% |
| CYP2D6 inhibition | - | 0.8604 | 86.04% |
| CYP1A2 inhibition | - | 0.6022 | 60.22% |
| CYP2C8 inhibition | - | 0.9158 | 91.58% |
| CYP inhibitory promiscuity | + | 0.5280 | 52.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6424 | 64.24% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9891 | 98.91% |
| Skin irritation | - | 0.8171 | 81.71% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7734 | 77.34% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5037 | 50.37% |
| skin sensitisation | - | 0.8973 | 89.73% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6023 | 60.23% |
| Acute Oral Toxicity (c) | III | 0.5555 | 55.55% |
| Estrogen receptor binding | - | 0.4770 | 47.70% |
| Androgen receptor binding | + | 0.5587 | 55.87% |
| Thyroid receptor binding | - | 0.6911 | 69.11% |
| Glucocorticoid receptor binding | - | 0.5288 | 52.88% |
| Aromatase binding | + | 0.5364 | 53.64% |
| PPAR gamma | - | 0.5447 | 54.47% |
| Honey bee toxicity | - | 0.8747 | 87.47% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.3625 | 36.25% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.01% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.80% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.34% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.97% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 94.23% | 83.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.86% | 88.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 91.46% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.66% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.48% | 90.08% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.90% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.13% | 93.99% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.24% | 95.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.15% | 97.64% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.39% | 97.79% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.84% | 98.57% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.54% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.88% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.72% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.70% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.41% | 98.59% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.15% | 91.49% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.96% | 96.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.33% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.61% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.54% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.17% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13996859 |
| LOTUS | LTS0100818 |
| wikiData | Q77279696 |