5-[[4,5-bis[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione
| Internal ID | 5414cf4b-c472-4394-ace4-686180dbca07 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 5-[[4,5-bis[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H25N5O4/c1-28-20(14-16-7-11-18(33-4)12-8-16)19(13-15-5-9-17(32-3)10-6-15)25-23(28)26-21-22(30)29(2)24(31)27-21/h5-12H,13-14H2,1-4H3,(H,25,26,27,31) |
| InChI Key | ODJQUXDOPVQPQZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H25N5O4 |
| Molecular Weight | 447.50 g/mol |
| Exact Mass | 447.19065430 g/mol |
| Topological Polar Surface Area (TPSA) | 98.10 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 5-[[4,5-bis[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5-45-bis4-methoxyphenylmethyl-1-methylimidazol-2-ylamino-3-methylimidazole-24-dione.jpg "2D Structure of 5-[[4,5-bis[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9582 | 95.82% |
| Caco-2 | - | 0.6619 | 66.19% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5315 | 53.15% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9020 | 90.20% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9902 | 99.02% |
| P-glycoprotein inhibitior | + | 0.8306 | 83.06% |
| P-glycoprotein substrate | - | 0.6031 | 60.31% |
| CYP3A4 substrate | + | 0.5930 | 59.30% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | - | 0.8709 | 87.09% |
| CYP3A4 inhibition | - | 0.6229 | 62.29% |
| CYP2C9 inhibition | - | 0.6983 | 69.83% |
| CYP2C19 inhibition | - | 0.5790 | 57.90% |
| CYP2D6 inhibition | - | 0.9078 | 90.78% |
| CYP1A2 inhibition | - | 0.7968 | 79.68% |
| CYP2C8 inhibition | - | 0.7359 | 73.59% |
| CYP inhibitory promiscuity | - | 0.6950 | 69.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5709 | 57.09% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9565 | 95.65% |
| Skin irritation | - | 0.7815 | 78.15% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7252 | 72.52% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5591 | 55.91% |
| skin sensitisation | - | 0.8921 | 89.21% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6605 | 66.05% |
| Acute Oral Toxicity (c) | III | 0.6496 | 64.96% |
| Estrogen receptor binding | + | 0.8711 | 87.11% |
| Androgen receptor binding | + | 0.7340 | 73.40% |
| Thyroid receptor binding | + | 0.7865 | 78.65% |
| Glucocorticoid receptor binding | + | 0.7969 | 79.69% |
| Aromatase binding | + | 0.6168 | 61.68% |
| PPAR gamma | + | 0.8486 | 84.86% |
| Honey bee toxicity | - | 0.8291 | 82.91% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9462 | 94.62% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.11% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.24% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.55% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.38% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.25% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.91% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.54% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.98% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.39% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.83% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.58% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.50% | 99.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.92% | 92.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.41% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.01% | 96.67% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.50% | 86.92% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.27% | 82.69% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.68% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 482904 |
| LOTUS | LTS0016319 |
| wikiData | Q83038811 |