5-(1-(1H-Indol-3-yl)ethyl)-2-(methylamino)-4(5H)-oxazolone
| Internal ID | 123921c2-3ff2-44da-ac8d-74d67c09f554 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 5-[1-(1H-indol-3-yl)ethyl]-2-methylimino-1,3-oxazolidin-4-one |
| SMILES (Canonical) | CC(C1C(=O)NC(=NC)O1)C2=CNC3=CC=CC=C32 |
| SMILES (Isomeric) | CC(C1C(=O)NC(=NC)O1)C2=CNC3=CC=CC=C32 |
| 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) |
| InChI Key | GNTVWGDQPXCYBV-UHFFFAOYSA-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 | 2.20 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 5-[1-(1H-indol-3-yl)ethyl]-2-methylimino-1,3-oxazolidin-4-one |
| 2-Oxazolin-4-one, 5-(1-indol-3-ylethyl)-2-(methylamino)- |
| 4(5H)-Oxazolone,5-(1-(1H-indol-3-yl)ethyl)-2-(methylamino)- |
| pa 155a |
| Antibiotic PA 155A |
| CHEMBL5173565 |
| SCHEMBL25581459 |
| DTXSID00943524 |
| 5-[1-(1H-Indol-3-yl)ethyl]-2-(methylimino)-2,5-dihydro-1,3-oxazol-4-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.7787 | 77.87% |
| 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 | + | 0.9258 | 92.58% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6643 | 66.43% |
| P-glycoprotein inhibitior | - | 0.8235 | 82.35% |
| P-glycoprotein substrate | - | 0.7272 | 72.72% |
| CYP3A4 substrate | + | 0.5578 | 55.78% |
| CYP2C9 substrate | - | 0.7859 | 78.59% |
| CYP2D6 substrate | - | 0.8230 | 82.30% |
| 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 | - | 0.8563 | 85.63% |
| 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 | - | 0.9906 | 99.06% |
| Skin irritation | - | 0.8137 | 81.37% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3739 | 37.39% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5316 | 53.16% |
| skin sensitisation | - | 0.8822 | 88.22% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6090 | 60.90% |
| Acute Oral Toxicity (c) | III | 0.5564 | 55.64% |
| Estrogen receptor binding | - | 0.4842 | 48.42% |
| Androgen receptor binding | - | 0.5286 | 52.86% |
| Thyroid receptor binding | + | 0.6930 | 69.30% |
| Glucocorticoid receptor binding | - | 0.4835 | 48.35% |
| Aromatase binding | + | 0.7375 | 73.75% |
| PPAR gamma | - | 0.5974 | 59.74% |
| Honey bee toxicity | - | 0.7376 | 73.76% |
| Biodegradation | - | 0.9000 | 90.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.46% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.07% | 94.45% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.38% | 83.10% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 90.41% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.27% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.40% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.56% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.71% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.98% | 88.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.77% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.62% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.55% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.01% | 93.03% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.42% | 92.67% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.56% | 85.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.31% | 91.49% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.86% | 96.47% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.76% | 94.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.23% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135546486 |
| LOTUS | LTS0188731 |
| wikiData | Q82920639 |