3-(5-benzyl-3,6-dioxopiperazin-2-yl)-N-(2-phenylethyl)propanamide
| Internal ID | 4efa92ed-b59d-47a3-b421-32ee428474d0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-(5-benzyl-3,6-dioxopiperazin-2-yl)-N-(2-phenylethyl)propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H25N3O3/c26-20(23-14-13-16-7-3-1-4-8-16)12-11-18-21(27)25-19(22(28)24-18)15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,23,26)(H,24,28)(H,25,27) |
| InChI Key | ACRMQDRJTPBCSL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H25N3O3 |
| Molecular Weight | 379.50 g/mol |
| Exact Mass | 379.18959167 g/mol |
| Topological Polar Surface Area (TPSA) | 87.30 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8618 | 86.18% |
| Caco-2 | - | 0.7979 | 79.79% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8225 | 82.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9087 | 90.87% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8899 | 88.99% |
| P-glycoprotein inhibitior | + | 0.6938 | 69.38% |
| P-glycoprotein substrate | + | 0.6668 | 66.68% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8051 | 80.51% |
| CYP3A4 inhibition | - | 0.7857 | 78.57% |
| CYP2C9 inhibition | - | 0.8757 | 87.57% |
| CYP2C19 inhibition | - | 0.8250 | 82.50% |
| CYP2D6 inhibition | - | 0.9566 | 95.66% |
| CYP1A2 inhibition | - | 0.9220 | 92.20% |
| CYP2C8 inhibition | + | 0.5108 | 51.08% |
| CYP inhibitory promiscuity | - | 0.9697 | 96.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7370 | 73.70% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9877 | 98.77% |
| Skin irritation | - | 0.7927 | 79.27% |
| Skin corrosion | - | 0.9591 | 95.91% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8305 | 83.05% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9257 | 92.57% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6923 | 69.23% |
| Acute Oral Toxicity (c) | III | 0.6890 | 68.90% |
| Estrogen receptor binding | + | 0.5707 | 57.07% |
| Androgen receptor binding | + | 0.5273 | 52.73% |
| Thyroid receptor binding | - | 0.5969 | 59.69% |
| Glucocorticoid receptor binding | - | 0.6381 | 63.81% |
| Aromatase binding | + | 0.5235 | 52.35% |
| PPAR gamma | + | 0.5239 | 52.39% |
| Honey bee toxicity | - | 0.9288 | 92.88% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.6708 | 67.08% |
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 | 98.19% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.27% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.85% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.70% | 83.82% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.68% | 97.64% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.73% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.40% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.21% | 96.09% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 87.05% | 89.33% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 86.38% | 98.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.86% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.32% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.24% | 94.62% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.11% | 85.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.38% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.09% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.81% | 95.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.64% | 96.25% |
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 | 73293310 |
| LOTUS | LTS0169047 |
| wikiData | Q103815995 |