Methyl 2-(oxamoylamino)-3-phenylpropanoate
| Internal ID | 409c4aef-d01c-4361-a421-380996971f62 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | methyl 2-(oxamoylamino)-3-phenylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14N2O4/c1-18-12(17)9(14-11(16)10(13)15)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H2,13,15)(H,14,16) |
| InChI Key | FZQPPKMMRLLOJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14N2O4 |
| Molecular Weight | 250.25 g/mol |
| Exact Mass | 250.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 98.50 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8600 | 86.00% |
| Caco-2 | - | 0.6091 | 60.91% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5174 | 51.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9571 | 95.71% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7077 | 70.77% |
| P-glycoprotein inhibitior | - | 0.9413 | 94.13% |
| P-glycoprotein substrate | - | 0.7572 | 75.72% |
| CYP3A4 substrate | - | 0.5313 | 53.13% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8236 | 82.36% |
| CYP3A4 inhibition | - | 0.8785 | 87.85% |
| CYP2C9 inhibition | - | 0.8743 | 87.43% |
| CYP2C19 inhibition | - | 0.9224 | 92.24% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.8490 | 84.90% |
| CYP2C8 inhibition | - | 0.8831 | 88.31% |
| CYP inhibitory promiscuity | - | 0.9338 | 93.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7007 | 70.07% |
| Carcinogenicity (trinary) | Non-required | 0.6684 | 66.84% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9894 | 98.94% |
| Skin irritation | - | 0.8392 | 83.92% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5800 | 58.00% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6285 | 62.85% |
| skin sensitisation | - | 0.9144 | 91.44% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6124 | 61.24% |
| Acute Oral Toxicity (c) | III | 0.6267 | 62.67% |
| Estrogen receptor binding | - | 0.5620 | 56.20% |
| Androgen receptor binding | - | 0.7037 | 70.37% |
| Thyroid receptor binding | - | 0.8386 | 83.86% |
| Glucocorticoid receptor binding | + | 0.5807 | 58.07% |
| Aromatase binding | - | 0.4862 | 48.62% |
| PPAR gamma | - | 0.7064 | 70.64% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.5523 | 55.23% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.50% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.82% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.49% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.30% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.79% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.49% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.34% | 86.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.60% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.51% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 81.85% | 97.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.01% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162893624 |
| LOTUS | LTS0028075 |
| wikiData | Q104166935 |