(5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
| Internal ID | 8df87640-c6fe-4ec7-b8f8-b8008d9bd9db |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12+/m1/s1 |
| InChI Key | GNTVWGDQPXCYBV-PELKAZGASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H15N3O2 |
| Molecular Weight | 257.29 g/mol |
| Exact Mass | 257.116426730 g/mol |
| Topological Polar Surface Area (TPSA) | 66.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5s-5-1r-1-1h-indol-3-ylethyl-2-methylamino-13-oxazol-4-one.jpg "2D Structure of (5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.7374 | 73.74% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4412 | 44.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9375 | 93.75% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7179 | 71.79% |
| P-glycoprotein inhibitior | - | 0.7940 | 79.40% |
| P-glycoprotein substrate | - | 0.6542 | 65.42% |
| CYP3A4 substrate | + | 0.5910 | 59.10% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.8888 | 88.88% |
| CYP2C9 inhibition | - | 0.8365 | 83.65% |
| CYP2C19 inhibition | - | 0.7141 | 71.41% |
| CYP2D6 inhibition | - | 0.9046 | 90.46% |
| CYP1A2 inhibition | + | 0.6057 | 60.57% |
| CYP2C8 inhibition | - | 0.8776 | 87.76% |
| CYP inhibitory promiscuity | - | 0.8074 | 80.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6244 | 62.44% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9883 | 98.83% |
| Skin irritation | - | 0.8137 | 81.37% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6510 | 65.10% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5606 | 56.06% |
| skin sensitisation | - | 0.8822 | 88.22% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6625 | 66.25% |
| Acute Oral Toxicity (c) | III | 0.5564 | 55.64% |
| Estrogen receptor binding | + | 0.7182 | 71.82% |
| Androgen receptor binding | - | 0.5809 | 58.09% |
| Thyroid receptor binding | + | 0.5479 | 54.79% |
| Glucocorticoid receptor binding | - | 0.5180 | 51.80% |
| Aromatase binding | + | 0.6535 | 65.35% |
| PPAR gamma | - | 0.5826 | 58.26% |
| Honey bee toxicity | - | 0.7683 | 76.83% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.8458 | 84.58% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.35% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.45% | 83.10% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 92.01% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.54% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.13% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.14% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.98% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.12% | 91.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.77% | 92.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.03% | 94.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.43% | 88.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.10% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.84% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.90% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.29% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.10% | 91.49% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.60% | 80.96% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.10% | 92.62% |
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 | 210263 |
| LOTUS | LTS0195698 |
| wikiData | Q27148430 |