Methyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate
| Internal ID | 3e8fe722-a9be-45f1-afdb-c55586832026 |
| 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-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15N3O4/c1-13-6-11-5-7(13)4-8(9(14)16-2)12-10(15)17-3/h5-6,8H,4H2,1-3H3,(H,12,15) |
| InChI Key | JPHHKAWWKOJODV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H15N3O4 |
| Molecular Weight | 241.24 g/mol |
| Exact Mass | 241.10625597 g/mol |
| Topological Polar Surface Area (TPSA) | 82.50 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9536 | 95.36% |
| Caco-2 | + | 0.7441 | 74.41% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5843 | 58.43% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9533 | 95.33% |
| P-glycoprotein inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein substrate | - | 0.7853 | 78.53% |
| CYP3A4 substrate | - | 0.5421 | 54.21% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8822 | 88.22% |
| CYP3A4 inhibition | - | 0.8638 | 86.38% |
| CYP2C9 inhibition | - | 0.8756 | 87.56% |
| CYP2C19 inhibition | - | 0.7588 | 75.88% |
| CYP2D6 inhibition | - | 0.8998 | 89.98% |
| CYP1A2 inhibition | - | 0.7196 | 71.96% |
| CYP2C8 inhibition | - | 0.9224 | 92.24% |
| CYP inhibitory promiscuity | - | 0.7912 | 79.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8807 | 88.07% |
| Carcinogenicity (trinary) | Non-required | 0.6043 | 60.43% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9634 | 96.34% |
| Skin irritation | - | 0.7678 | 76.78% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5138 | 51.38% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5607 | 56.07% |
| skin sensitisation | - | 0.9029 | 90.29% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7676 | 76.76% |
| Acute Oral Toxicity (c) | III | 0.4771 | 47.71% |
| Estrogen receptor binding | - | 0.6694 | 66.94% |
| Androgen receptor binding | - | 0.7407 | 74.07% |
| Thyroid receptor binding | - | 0.6697 | 66.97% |
| Glucocorticoid receptor binding | + | 0.5943 | 59.43% |
| Aromatase binding | + | 0.5406 | 54.06% |
| PPAR gamma | - | 0.7223 | 72.23% |
| Honey bee toxicity | - | 0.8989 | 89.89% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8087 | 80.87% |
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 | 98.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.83% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.00% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.68% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.41% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.89% | 92.29% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.57% | 93.65% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.52% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.03% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.43% | 94.45% |
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 | 54586559 |
| LOTUS | LTS0003029 |
| wikiData | Q105132733 |