4-[(2-ethyl-4-hydroxy-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl)methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione
| Internal ID | daef730f-f156-486d-83f1-e258387a18c0 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 4-[(2-ethyl-4-hydroxy-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl)methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H27N5O4/c1-4-17-25(35)32-19-12-8-6-10-16(19)27(36,26(32)29-17)13-20-23(33)30-21(14(2)3)22-28-18-11-7-5-9-15(18)24(34)31(20)22/h5-12,17,20,26,29,36H,4,13H2,1-3H3,(H,30,33) |
| InChI Key | DLUMNMLJWXNQCA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H27N5O4 |
| Molecular Weight | 485.50 g/mol |
| Exact Mass | 485.20630436 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4-[(2-ethyl-4-hydroxy-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl)methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/32afe470-85c7-11ee-90ba-d90f96d16be5.jpg "2D Structure of 4-[(2-ethyl-4-hydroxy-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl)methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | - | 0.7917 | 79.17% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7008 | 70.08% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8737 | 87.37% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8964 | 89.64% |
| BSEP inhibitior | + | 0.9600 | 96.00% |
| P-glycoprotein inhibitior | + | 0.7046 | 70.46% |
| P-glycoprotein substrate | + | 0.5615 | 56.15% |
| CYP3A4 substrate | + | 0.6806 | 68.06% |
| CYP2C9 substrate | - | 0.7801 | 78.01% |
| CYP2D6 substrate | - | 0.8882 | 88.82% |
| CYP3A4 inhibition | - | 0.8583 | 85.83% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.6660 | 66.60% |
| CYP2D6 inhibition | - | 0.8631 | 86.31% |
| CYP1A2 inhibition | - | 0.6868 | 68.68% |
| CYP2C8 inhibition | + | 0.5569 | 55.69% |
| CYP inhibitory promiscuity | - | 0.5089 | 50.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5514 | 55.14% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9718 | 97.18% |
| Skin irritation | - | 0.7959 | 79.59% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6548 | 65.48% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8531 | 85.31% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.4674 | 46.74% |
| Acute Oral Toxicity (c) | III | 0.5937 | 59.37% |
| Estrogen receptor binding | + | 0.6530 | 65.30% |
| Androgen receptor binding | + | 0.6486 | 64.86% |
| Thyroid receptor binding | + | 0.6359 | 63.59% |
| Glucocorticoid receptor binding | + | 0.6654 | 66.54% |
| Aromatase binding | - | 0.5065 | 50.65% |
| PPAR gamma | + | 0.7763 | 77.63% |
| Honey bee toxicity | - | 0.8580 | 85.80% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8856 | 88.56% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.12% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.04% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.86% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.62% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.85% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.66% | 86.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 89.69% | 96.39% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.21% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.65% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.91% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.92% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.87% | 93.65% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.81% | 96.25% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.46% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162830011 |
| LOTUS | LTS0236070 |
| wikiData | Q103818503 |