Methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate
| Internal ID | db30dfc2-21b9-4c80-8cd7-80127b254ea9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives |
| IUPAC Name | methyl 2-(ethoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H17N3O4/c1-4-18-11(16)13-9(10(15)17-3)5-8-6-14(2)7-12-8/h6-7,9H,4-5H2,1-3H3,(H,13,16) |
| InChI Key | YWUXMLPRMREDKJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H17N3O4 |
| Molecular Weight | 255.27 g/mol |
| Exact Mass | 255.12190603 g/mol |
| Topological Polar Surface Area (TPSA) | 82.50 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | + | 0.6674 | 66.74% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5920 | 59.20% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9268 | 92.68% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6559 | 65.59% |
| P-glycoprotein inhibitior | - | 0.9314 | 93.14% |
| P-glycoprotein substrate | - | 0.8239 | 82.39% |
| CYP3A4 substrate | + | 0.5355 | 53.55% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8989 | 89.89% |
| CYP3A4 inhibition | - | 0.7268 | 72.68% |
| CYP2C9 inhibition | - | 0.8545 | 85.45% |
| CYP2C19 inhibition | - | 0.7582 | 75.82% |
| CYP2D6 inhibition | - | 0.8900 | 89.00% |
| CYP1A2 inhibition | - | 0.6385 | 63.85% |
| CYP2C8 inhibition | - | 0.9139 | 91.39% |
| CYP inhibitory promiscuity | - | 0.8149 | 81.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8007 | 80.07% |
| Carcinogenicity (trinary) | Non-required | 0.5783 | 57.83% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.9854 | 98.54% |
| Skin irritation | - | 0.7708 | 77.08% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4725 | 47.25% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5521 | 55.21% |
| skin sensitisation | - | 0.8992 | 89.92% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7118 | 71.18% |
| Acute Oral Toxicity (c) | III | 0.5943 | 59.43% |
| Estrogen receptor binding | - | 0.5652 | 56.52% |
| Androgen receptor binding | - | 0.7020 | 70.20% |
| Thyroid receptor binding | - | 0.5432 | 54.32% |
| Glucocorticoid receptor binding | + | 0.8423 | 84.23% |
| Aromatase binding | + | 0.6137 | 61.37% |
| PPAR gamma | - | 0.5800 | 58.00% |
| Honey bee toxicity | - | 0.8796 | 87.96% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.3700 | 37.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.58% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.41% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.52% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.09% | 93.65% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.76% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.54% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.24% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.75% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.52% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.70% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.72% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54585577 |
| LOTUS | LTS0115233 |
| wikiData | Q105367370 |