4-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-1-propan-2-ylidene-3,4-dihydro-2H-pyrazino[2,1-b]quinazolin-6-one
| Internal ID | 0c40c7ab-917b-4aa3-8a2b-ea5c67eb4306 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives |
| IUPAC Name | 4-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-1-propan-2-ylidene-3,4-dihydro-2H-pyrazino[2,1-b]quinazolin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22N4O3/c1-13(2)19-20-25-17-9-5-3-7-15(17)21(28)27(20)14(12-24-19)11-23(30)16-8-4-6-10-18(16)26-22(23)29/h3-10,14,24,30H,11-12H2,1-2H3,(H,26,29) |
| InChI Key | ORLYCPMTZCIIJO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22N4O3 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16919058 g/mol |
| Topological Polar Surface Area (TPSA) | 94.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-1-propan-2-ylidene-3,4-dihydro-2H-pyrazino[2,1-b]quinazolin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/23bef100-86d6-11ee-b3d7-6f5f93b7b081.jpg "2D Structure of 4-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-1-propan-2-ylidene-3,4-dihydro-2H-pyrazino[2,1-b]quinazolin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9533 | 95.33% |
| Caco-2 | - | 0.6231 | 62.31% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6921 | 69.21% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9227 | 92.27% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8566 | 85.66% |
| BSEP inhibitior | + | 0.8570 | 85.70% |
| P-glycoprotein inhibitior | - | 0.4509 | 45.09% |
| P-glycoprotein substrate | - | 0.6334 | 63.34% |
| CYP3A4 substrate | + | 0.6364 | 63.64% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.8496 | 84.96% |
| CYP3A4 inhibition | - | 0.9060 | 90.60% |
| CYP2C9 inhibition | - | 0.5809 | 58.09% |
| CYP2C19 inhibition | - | 0.7178 | 71.78% |
| CYP2D6 inhibition | - | 0.8483 | 84.83% |
| CYP1A2 inhibition | - | 0.7113 | 71.13% |
| CYP2C8 inhibition | + | 0.4766 | 47.66% |
| CYP inhibitory promiscuity | + | 0.6646 | 66.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5562 | 55.62% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9714 | 97.14% |
| Skin irritation | - | 0.7829 | 78.29% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7805 | 78.05% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6551 | 65.51% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5798 | 57.98% |
| Acute Oral Toxicity (c) | III | 0.5741 | 57.41% |
| Estrogen receptor binding | + | 0.7909 | 79.09% |
| Androgen receptor binding | + | 0.5621 | 56.21% |
| Thyroid receptor binding | + | 0.6647 | 66.47% |
| Glucocorticoid receptor binding | + | 0.6425 | 64.25% |
| Aromatase binding | - | 0.4852 | 48.52% |
| PPAR gamma | + | 0.7486 | 74.86% |
| Honey bee toxicity | - | 0.9163 | 91.63% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6828 | 68.28% |
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 | 99.39% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.05% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.83% | 95.56% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 91.74% | 96.39% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.71% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.87% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.88% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.00% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.55% | 94.62% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.13% | 92.97% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 87.04% | 96.47% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.65% | 94.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.55% | 96.25% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.44% | 96.67% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.30% | 97.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.04% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.39% | 97.64% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.29% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814948 |
| LOTUS | LTS0266153 |
| wikiData | Q104193670 |