3-[5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide
| Internal ID | daa3858f-3815-4fd9-8847-10ccdb4547d0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-[5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H27N3O3/c1-13(2)12-16-19(25)21-15(18(24)22-16)8-9-17(23)20-11-10-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,20,23)(H,21,25)(H,22,24) |
| InChI Key | HENGXXJBCZKGME-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H27N3O3 |
| Molecular Weight | 345.40 g/mol |
| Exact Mass | 345.20524173 g/mol |
| Topological Polar Surface Area (TPSA) | 87.30 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-[5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3-5-2-methylpropyl-36-dioxopiperazin-2-yl-n-2-phenylethylpropanamide.jpg "2D Structure of 3-[5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9598 | 95.98% |
| Caco-2 | - | 0.7109 | 71.09% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8539 | 85.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8921 | 89.21% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6783 | 67.83% |
| P-glycoprotein inhibitior | - | 0.5345 | 53.45% |
| P-glycoprotein substrate | + | 0.8307 | 83.07% |
| CYP3A4 substrate | + | 0.5152 | 51.52% |
| CYP2C9 substrate | - | 0.7933 | 79.33% |
| CYP2D6 substrate | - | 0.8377 | 83.77% |
| CYP3A4 inhibition | - | 0.8414 | 84.14% |
| CYP2C9 inhibition | - | 0.8874 | 88.74% |
| CYP2C19 inhibition | - | 0.7680 | 76.80% |
| CYP2D6 inhibition | - | 0.9466 | 94.66% |
| CYP1A2 inhibition | - | 0.9516 | 95.16% |
| CYP2C8 inhibition | - | 0.7682 | 76.82% |
| CYP inhibitory promiscuity | - | 0.9752 | 97.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7027 | 70.27% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9964 | 99.64% |
| Skin irritation | - | 0.7862 | 78.62% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4098 | 40.98% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9141 | 91.41% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7461 | 74.61% |
| Acute Oral Toxicity (c) | III | 0.7128 | 71.28% |
| Estrogen receptor binding | - | 0.5655 | 56.55% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5449 | 54.49% |
| Glucocorticoid receptor binding | - | 0.5975 | 59.75% |
| Aromatase binding | - | 0.6113 | 61.13% |
| PPAR gamma | - | 0.6404 | 64.04% |
| Honey bee toxicity | - | 0.9118 | 91.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4672 | 46.72% |
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 | 99.58% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.90% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.63% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.16% | 85.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.83% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.46% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.18% | 99.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 87.76% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.84% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.71% | 83.82% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.01% | 89.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.35% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.93% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.63% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.56% | 98.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.07% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.86% | 94.75% |
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 | 73293311 |
| LOTUS | LTS0139579 |
| wikiData | Q104167764 |