5-[[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione
| Internal ID | 9c9a2364-97bf-4388-a158-754206c4c158 |
| 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(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione |
| SMILES (Canonical) | CN1C(=C(N=C1NC2=NC(=O)N(C2=O)C)CC3=CC4=C(C=C3)OCO4)CC5=CC6=C(C=C5)OCO6 |
| SMILES (Isomeric) | CN1C(=C(N=C1NC2=NC(=O)N(C2=O)C)CC3=CC4=C(C=C3)OCO4)CC5=CC6=C(C=C5)OCO6 |
| InChI | InChI=1S/C24H21N5O6/c1-28-16(8-14-4-6-18-20(10-14)35-12-33-18)15(7-13-3-5-17-19(9-13)34-11-32-17)25-23(28)26-21-22(30)29(2)24(31)27-21/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,25,26,27,31) |
| InChI Key | HQQASSLVQSFKEA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H21N5O6 |
| Molecular Weight | 475.50 g/mol |
| Exact Mass | 475.14918341 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5-[[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5-45-bis13-benzodioxol-5-ylmethyl-1-methylimidazol-2-ylamino-3-methylimidazole-24-dione.jpg "2D Structure of 5-[[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9501 | 95.01% |
| Caco-2 | - | 0.7454 | 74.54% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.3544 | 35.44% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9173 | 91.73% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9487 | 94.87% |
| P-glycoprotein inhibitior | + | 0.7967 | 79.67% |
| P-glycoprotein substrate | - | 0.6197 | 61.97% |
| CYP3A4 substrate | + | 0.5712 | 57.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | + | 0.6815 | 68.15% |
| CYP2C9 inhibition | - | 0.7731 | 77.31% |
| CYP2C19 inhibition | + | 0.5178 | 51.78% |
| CYP2D6 inhibition | - | 0.8117 | 81.17% |
| CYP1A2 inhibition | - | 0.7577 | 75.77% |
| CYP2C8 inhibition | - | 0.8117 | 81.17% |
| CYP inhibitory promiscuity | - | 0.6661 | 66.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5890 | 58.90% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9629 | 96.29% |
| Skin irritation | - | 0.7788 | 77.88% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7150 | 71.50% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7106 | 71.06% |
| skin sensitisation | - | 0.8671 | 86.71% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6694 | 66.94% |
| Acute Oral Toxicity (c) | III | 0.6554 | 65.54% |
| Estrogen receptor binding | + | 0.8495 | 84.95% |
| Androgen receptor binding | + | 0.7543 | 75.43% |
| Thyroid receptor binding | + | 0.6990 | 69.90% |
| Glucocorticoid receptor binding | + | 0.7687 | 76.87% |
| Aromatase binding | + | 0.7138 | 71.38% |
| PPAR gamma | + | 0.7616 | 76.16% |
| Honey bee toxicity | - | 0.8350 | 83.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9516 | 95.16% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.96% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.88% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.23% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.29% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.37% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.71% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.54% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.72% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.14% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.81% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.25% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.23% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.01% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.25% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.21% | 94.73% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.07% | 80.96% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.20% | 92.51% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21762831 |
| LOTUS | LTS0055493 |
| wikiData | Q105032379 |