(5Z)-2-amino-3-methyl-5-[(1-methyl-2-methylsulfanylimidazol-4-yl)methylidene]imidazol-4-one
| Internal ID | 97314e3d-0739-427a-8316-5356a23053e3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (5Z)-2-amino-3-methyl-5-[(1-methyl-2-methylsulfanylimidazol-4-yl)methylidene]imidazol-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13N5OS/c1-14-5-6(12-10(14)17-3)4-7-8(16)15(2)9(11)13-7/h4-5H,1-3H3,(H2,11,13)/b7-4- |
| InChI Key | KEFNEHAEVQAILM-DAXSKMNVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H13N5OS |
| Molecular Weight | 251.31 g/mol |
| Exact Mass | 251.08408123 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.27 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (5Z)-2-amino-3-methyl-5-[(1-methyl-2-methylsulfanylimidazol-4-yl)methylidene]imidazol-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5z-2-amino-3-methyl-5-1-methyl-2-methylsulfanylimidazol-4-ylmethylideneimidazol-4-one.jpg "2D Structure of (5Z)-2-amino-3-methyl-5-[(1-methyl-2-methylsulfanylimidazol-4-yl)methylidene]imidazol-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9444 | 94.44% |
| Caco-2 | + | 0.6636 | 66.36% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5294 | 52.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9431 | 94.31% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8862 | 88.62% |
| P-glycoprotein inhibitior | - | 0.9325 | 93.25% |
| P-glycoprotein substrate | - | 0.7778 | 77.78% |
| CYP3A4 substrate | - | 0.5685 | 56.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8841 | 88.41% |
| CYP3A4 inhibition | - | 0.9184 | 91.84% |
| CYP2C9 inhibition | - | 0.5749 | 57.49% |
| CYP2C19 inhibition | - | 0.6677 | 66.77% |
| CYP2D6 inhibition | - | 0.9123 | 91.23% |
| CYP1A2 inhibition | + | 0.5983 | 59.83% |
| CYP2C8 inhibition | - | 0.9046 | 90.46% |
| CYP inhibitory promiscuity | - | 0.7168 | 71.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.4191 | 41.91% |
| Eye corrosion | - | 0.9773 | 97.73% |
| Eye irritation | - | 0.9159 | 91.59% |
| Skin irritation | - | 0.7332 | 73.32% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | + | 0.6430 | 64.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6518 | 65.18% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8223 | 82.23% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7179 | 71.79% |
| Acute Oral Toxicity (c) | III | 0.5415 | 54.15% |
| Estrogen receptor binding | + | 0.7225 | 72.25% |
| Androgen receptor binding | - | 0.5117 | 51.17% |
| Thyroid receptor binding | + | 0.6315 | 63.15% |
| Glucocorticoid receptor binding | + | 0.7907 | 79.07% |
| Aromatase binding | + | 0.8591 | 85.91% |
| PPAR gamma | + | 0.6714 | 67.14% |
| Honey bee toxicity | - | 0.9012 | 90.12% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4166 | 41.66% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.44% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.32% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.83% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.60% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.78% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.33% | 94.42% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.29% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.48% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.12% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14283014 |
| LOTUS | LTS0163386 |
| wikiData | Q105139942 |