Methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate
| Internal ID | f05b88d9-644b-4322-9b03-94db0aae9680 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | methyl 3-(2-methoxy-2-oxoethyl)sulfanyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H17NO6S/c1-7-4-9(14)13(11(7)16)8(12(17)19-3)5-20-6-10(15)18-2/h7-8H,4-6H2,1-3H3 |
| InChI Key | BUXVSVOUZGWQRH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H17NO6S |
| Molecular Weight | 303.33 g/mol |
| Exact Mass | 303.07765844 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.17 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8274 | 82.74% |
| Caco-2 | + | 0.5457 | 54.57% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5392 | 53.92% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8843 | 88.43% |
| P-glycoprotein inhibitior | - | 0.8539 | 85.39% |
| P-glycoprotein substrate | - | 0.6796 | 67.96% |
| CYP3A4 substrate | + | 0.5639 | 56.39% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.9689 | 96.89% |
| CYP2C9 inhibition | - | 0.8850 | 88.50% |
| CYP2C19 inhibition | - | 0.8078 | 80.78% |
| CYP2D6 inhibition | - | 0.9056 | 90.56% |
| CYP1A2 inhibition | - | 0.8327 | 83.27% |
| CYP2C8 inhibition | - | 0.9350 | 93.50% |
| CYP inhibitory promiscuity | - | 0.9574 | 95.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6367 | 63.67% |
| Eye corrosion | - | 0.9737 | 97.37% |
| Eye irritation | - | 0.8709 | 87.09% |
| Skin irritation | - | 0.7965 | 79.65% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4594 | 45.94% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5694 | 56.94% |
| skin sensitisation | - | 0.8867 | 88.67% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4807 | 48.07% |
| Acute Oral Toxicity (c) | III | 0.6475 | 64.75% |
| Estrogen receptor binding | - | 0.6135 | 61.35% |
| Androgen receptor binding | + | 0.6140 | 61.40% |
| Thyroid receptor binding | - | 0.5561 | 55.61% |
| Glucocorticoid receptor binding | - | 0.5876 | 58.76% |
| Aromatase binding | - | 0.8454 | 84.54% |
| PPAR gamma | - | 0.6151 | 61.51% |
| Honey bee toxicity | - | 0.8653 | 86.53% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4008 | 40.08% |
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 | 97.88% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.29% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.26% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.24% | 97.25% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.57% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.03% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.42% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.24% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.68% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.99% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814815 |
| LOTUS | LTS0174861 |
| wikiData | Q103817042 |