1-Hydroxy-4-[(4-hydroxy-1-oxospiro[3,3a-dihydroimidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl)methyl]-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
| Internal ID | 14708ef9-9323-469d-a0a2-742923ef4adc |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 1-hydroxy-4-[(4-hydroxy-1-oxospiro[3,3a-dihydroimidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl)methyl]-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H23N5O5/c1-23(34)20-26-15-8-4-2-6-13(15)19(32)29(20)17(18(31)27-23)12-25(35)14-7-3-5-9-16(14)30-21(25)28-24(10-11-24)22(30)33/h2-9,17,21,28,34-35H,10-12H2,1H3,(H,27,31) |
| InChI Key | LKZFZDRHGYBXFJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H23N5O5 |
| Molecular Weight | 473.50 g/mol |
| Exact Mass | 473.16991885 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.32 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxy-4-[(4-hydroxy-1-oxospiro[3,3a-dihydroimidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl)methyl]-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3d6aff40-86c8-11ee-be6f-b5df7a9afee4.jpg "2D Structure of 1-Hydroxy-4-[(4-hydroxy-1-oxospiro[3,3a-dihydroimidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl)methyl]-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9698 | 96.98% |
| Caco-2 | - | 0.8872 | 88.72% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7187 | 71.87% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8702 | 87.02% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8964 | 89.64% |
| BSEP inhibitior | + | 0.9313 | 93.13% |
| P-glycoprotein inhibitior | - | 0.4388 | 43.88% |
| P-glycoprotein substrate | - | 0.5129 | 51.29% |
| CYP3A4 substrate | + | 0.6822 | 68.22% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.8376 | 83.76% |
| CYP2C9 inhibition | - | 0.6989 | 69.89% |
| CYP2C19 inhibition | - | 0.8194 | 81.94% |
| CYP2D6 inhibition | - | 0.8485 | 84.85% |
| CYP1A2 inhibition | - | 0.8004 | 80.04% |
| CYP2C8 inhibition | + | 0.5490 | 54.90% |
| CYP inhibitory promiscuity | - | 0.8435 | 84.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5892 | 58.92% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9692 | 96.92% |
| Skin irritation | - | 0.8125 | 81.25% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6256 | 62.56% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6020 | 60.20% |
| skin sensitisation | - | 0.8801 | 88.01% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6714 | 67.14% |
| Acute Oral Toxicity (c) | III | 0.5718 | 57.18% |
| Estrogen receptor binding | + | 0.6402 | 64.02% |
| Androgen receptor binding | + | 0.7298 | 72.98% |
| Thyroid receptor binding | + | 0.5730 | 57.30% |
| Glucocorticoid receptor binding | + | 0.5383 | 53.83% |
| Aromatase binding | + | 0.6023 | 60.23% |
| PPAR gamma | + | 0.7733 | 77.33% |
| Honey bee toxicity | - | 0.8633 | 86.33% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.6088 | 60.88% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.09% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.82% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.05% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.13% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.99% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.51% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.09% | 86.33% |
| CHEMBL204 | P00734 | Thrombin | 89.64% | 96.01% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.80% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.77% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.21% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162869624 |
| LOTUS | LTS0064005 |
| wikiData | Q104171050 |