1-Hydroxy-4-[2-hydroxy-2-(5-oxo-1-phenyl-4-propan-2-ylimidazolidin-2-yl)propyl]-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
| Internal ID | 2c26bd2b-7afb-4d5d-92dd-b4db910ad32c |
| Taxonomy | Organoheterocyclic compounds > Azolidines > Imidazolidines > Phenylimidazolidines |
| IUPAC Name | 1-hydroxy-4-[2-hydroxy-2-(5-oxo-1-phenyl-4-propan-2-ylimidazolidin-2-yl)propyl]-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H31N5O5/c1-15(2)20-23(35)31(16-10-6-5-7-11-16)24(29-20)26(3,36)14-19-21(33)30-27(4,37)25-28-18-13-9-8-12-17(18)22(34)32(19)25/h5-13,15,19-20,24,29,36-37H,14H2,1-4H3,(H,30,33) |
| InChI Key | ALKYEXCSBFPRPV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H31N5O5 |
| Molecular Weight | 505.60 g/mol |
| Exact Mass | 505.23251911 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxy-4-[2-hydroxy-2-(5-oxo-1-phenyl-4-propan-2-ylimidazolidin-2-yl)propyl]-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/91218400-863c-11ee-8429-31a1443f1f74.jpg "2D Structure of 1-Hydroxy-4-[2-hydroxy-2-(5-oxo-1-phenyl-4-propan-2-ylimidazolidin-2-yl)propyl]-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9727 | 97.27% |
| Caco-2 | - | 0.7697 | 76.97% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5486 | 54.86% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8573 | 85.73% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9243 | 92.43% |
| BSEP inhibitior | + | 0.9546 | 95.46% |
| P-glycoprotein inhibitior | + | 0.6003 | 60.03% |
| P-glycoprotein substrate | + | 0.5314 | 53.14% |
| CYP3A4 substrate | + | 0.6728 | 67.28% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.9498 | 94.98% |
| CYP2C9 inhibition | - | 0.7200 | 72.00% |
| CYP2C19 inhibition | - | 0.8291 | 82.91% |
| CYP2D6 inhibition | - | 0.8762 | 87.62% |
| CYP1A2 inhibition | - | 0.8630 | 86.30% |
| CYP2C8 inhibition | + | 0.7782 | 77.82% |
| CYP inhibitory promiscuity | - | 0.8808 | 88.08% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5961 | 59.61% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9477 | 94.77% |
| Skin irritation | - | 0.8069 | 80.69% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4008 | 40.08% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7730 | 77.30% |
| skin sensitisation | - | 0.8739 | 87.39% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7895 | 78.95% |
| Acute Oral Toxicity (c) | III | 0.6292 | 62.92% |
| Estrogen receptor binding | + | 0.6706 | 67.06% |
| Androgen receptor binding | + | 0.7118 | 71.18% |
| Thyroid receptor binding | + | 0.6400 | 64.00% |
| Glucocorticoid receptor binding | + | 0.6741 | 67.41% |
| Aromatase binding | + | 0.5676 | 56.76% |
| PPAR gamma | + | 0.7193 | 71.93% |
| Honey bee toxicity | - | 0.7412 | 74.12% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8368 | 83.68% |
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 | 99.51% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.43% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.66% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.38% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.85% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 86.53% | 95.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.14% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.06% | 94.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.39% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.53% | 90.08% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.47% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.64% | 93.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.52% | 97.00% |
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 | 163063827 |
| LOTUS | LTS0005991 |
| wikiData | Q104085422 |