CID 13877557
| Internal ID | f2a1e4c4-1a3b-4809-aec8-b489f7c74050 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-6-sulfanylidenepiperazine-2,5-dione |
| SMILES (Canonical) | CC(=CCOC1=CC=C(C=C1)CC2C(=O)N(C(=S)C(=O)N2C)C)C |
| SMILES (Isomeric) | CC(=CCOC1=CC=C(C=C1)C[C@H]2C(=O)N(C(=S)C(=O)N2C)C)C |
| InChI | InChI=1S/C18H22N2O3S/c1-12(2)9-10-23-14-7-5-13(6-8-14)11-15-16(21)20(4)18(24)17(22)19(15)3/h5-9,15H,10-11H2,1-4H3/t15-/m0/s1 |
| InChI Key | SQAHNUAABSGLKN-HNNXBMFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22N2O3S |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.13511374 g/mol |
| Topological Polar Surface Area (TPSA) | 81.90 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 105637-71-6 |
| (3S)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-6-sulfanylidenepiperazine-2,5-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9540 | 95.40% |
| Caco-2 | + | 0.6153 | 61.53% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5945 | 59.45% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7399 | 73.99% |
| BSEP inhibitior | + | 0.8791 | 87.91% |
| P-glycoprotein inhibitior | - | 0.6055 | 60.55% |
| P-glycoprotein substrate | - | 0.7584 | 75.84% |
| CYP3A4 substrate | + | 0.6000 | 60.00% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8194 | 81.94% |
| CYP3A4 inhibition | - | 0.5211 | 52.11% |
| CYP2C9 inhibition | + | 0.5185 | 51.85% |
| CYP2C19 inhibition | + | 0.5323 | 53.23% |
| CYP2D6 inhibition | - | 0.8716 | 87.16% |
| CYP1A2 inhibition | - | 0.5171 | 51.71% |
| CYP2C8 inhibition | - | 0.6832 | 68.32% |
| CYP inhibitory promiscuity | + | 0.8437 | 84.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8613 | 86.13% |
| Carcinogenicity (trinary) | Non-required | 0.6184 | 61.84% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9673 | 96.73% |
| Skin irritation | - | 0.7630 | 76.30% |
| Skin corrosion | - | 0.9261 | 92.61% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7905 | 79.05% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5785 | 57.85% |
| skin sensitisation | - | 0.8432 | 84.32% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6934 | 69.34% |
| Acute Oral Toxicity (c) | III | 0.6315 | 63.15% |
| Estrogen receptor binding | + | 0.8503 | 85.03% |
| Androgen receptor binding | + | 0.7737 | 77.37% |
| Thyroid receptor binding | + | 0.6552 | 65.52% |
| Glucocorticoid receptor binding | + | 0.7609 | 76.09% |
| Aromatase binding | + | 0.7516 | 75.16% |
| PPAR gamma | + | 0.6900 | 69.00% |
| Honey bee toxicity | - | 0.8306 | 83.06% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9347 | 93.47% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.09% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.92% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.06% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.48% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.02% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.79% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.40% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.73% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.63% | 89.34% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.32% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.87% | 91.11% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.70% | 92.12% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.55% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13877557 |
| LOTUS | LTS0010354 |
| wikiData | Q105257727 |