3-(5-oxoisoxazolin-4-yl)-L-alanine
| Internal ID | 09a2afa7-aef5-488b-8a46-42f5ec390c60 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (2S)-2-amino-3-(5-oxo-2H-1,2-oxazol-4-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1 |
| InChI Key | LVNJBTYSYFSYFG-BYPYZUCNSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C6H8N2O4 |
| Molecular Weight | 172.14 g/mol |
| Exact Mass | 172.04840674 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -1.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| beta-(isoxazolin-5-on-4-yl)-L-alanine |
| SCHEMBL8355297 |
| CHEBI:77030 |
| TAN-950 A |
| (2S)-2-amino-3-(5-oxo-2H-1,2-oxazol-4-yl)propanoic Acid |
| C20893 |
| 3-(5-oxo-2,5-dihydro-1,2-oxazol-4-yl)-L-alanine |
| Q27146381 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8719 | 87.19% |
| Caco-2 | - | 0.8262 | 82.62% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5858 | 58.58% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9483 | 94.83% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9169 | 91.69% |
| P-glycoprotein inhibitior | - | 0.9887 | 98.87% |
| P-glycoprotein substrate | - | 0.9673 | 96.73% |
| CYP3A4 substrate | - | 0.7349 | 73.49% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8382 | 83.82% |
| CYP3A4 inhibition | - | 0.9174 | 91.74% |
| CYP2C9 inhibition | - | 0.8130 | 81.30% |
| CYP2C19 inhibition | - | 0.8054 | 80.54% |
| CYP2D6 inhibition | - | 0.8692 | 86.92% |
| CYP1A2 inhibition | - | 0.8608 | 86.08% |
| CYP2C8 inhibition | - | 0.9396 | 93.96% |
| CYP inhibitory promiscuity | - | 0.9880 | 98.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5773 | 57.73% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.7050 | 70.50% |
| Skin irritation | - | 0.7766 | 77.66% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7674 | 76.74% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8357 | 83.57% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7848 | 78.48% |
| Acute Oral Toxicity (c) | III | 0.5226 | 52.26% |
| Estrogen receptor binding | - | 0.9383 | 93.83% |
| Androgen receptor binding | - | 0.7936 | 79.36% |
| Thyroid receptor binding | - | 0.9103 | 91.03% |
| Glucocorticoid receptor binding | - | 0.8597 | 85.97% |
| Aromatase binding | - | 0.8774 | 87.74% |
| PPAR gamma | - | 0.7963 | 79.63% |
| Honey bee toxicity | - | 0.9807 | 98.07% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | - | 0.5200 | 52.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.53% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.92% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.89% | 90.20% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.66% | 83.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.34% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10176320 |
| LOTUS | LTS0266962 |
| wikiData | Q27146381 |