4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
| Internal ID | 761598f6-dc54-4c30-bb90-33916072acc2 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22N4O2/c1-13(2)20-21-25-18-10-6-4-8-16(18)23(29)27(21)19(22(28)26-20)11-14-12-24-17-9-5-3-7-15(14)17/h3-10,12-13,19-20,24H,11H2,1-2H3,(H,26,28) |
| InChI Key | DNPSVQYQTPYSPH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22N4O2 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.17427596 g/mol |
| Topological Polar Surface Area (TPSA) | 77.60 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4-1h-indol-3-ylmethyl-1-propan-2-yl-24-dihydro-1h-pyrazino21-bquinazoline-36-dione.jpg "2D Structure of 4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.6471 | 64.71% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8428 | 84.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9058 | 90.58% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.6532 | 65.32% |
| BSEP inhibitior | + | 0.9176 | 91.76% |
| P-glycoprotein inhibitior | + | 0.6502 | 65.02% |
| P-glycoprotein substrate | - | 0.5443 | 54.43% |
| CYP3A4 substrate | + | 0.6074 | 60.74% |
| CYP2C9 substrate | - | 0.7241 | 72.41% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.6544 | 65.44% |
| CYP2C9 inhibition | - | 0.7147 | 71.47% |
| CYP2C19 inhibition | - | 0.7783 | 77.83% |
| CYP2D6 inhibition | - | 0.9260 | 92.60% |
| CYP1A2 inhibition | + | 0.6349 | 63.49% |
| CYP2C8 inhibition | - | 0.5587 | 55.87% |
| CYP inhibitory promiscuity | + | 0.7094 | 70.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6553 | 65.53% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9939 | 99.39% |
| Skin irritation | - | 0.8601 | 86.01% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8729 | 87.29% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5569 | 55.69% |
| skin sensitisation | - | 0.9186 | 91.86% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6172 | 61.72% |
| Acute Oral Toxicity (c) | II | 0.5829 | 58.29% |
| Estrogen receptor binding | + | 0.7296 | 72.96% |
| Androgen receptor binding | + | 0.5734 | 57.34% |
| Thyroid receptor binding | + | 0.6008 | 60.08% |
| Glucocorticoid receptor binding | + | 0.7696 | 76.96% |
| Aromatase binding | - | 0.4902 | 49.02% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8659 | 86.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.3913 | 39.13% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.47% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.63% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.57% | 94.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.77% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.63% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.26% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.47% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.40% | 99.23% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 89.86% | 90.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.49% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.87% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.13% | 91.49% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.02% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.72% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.37% | 94.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.91% | 98.57% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.13% | 97.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.89% | 95.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.52% | 99.15% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.50% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.90% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.44% | 96.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.74% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 133052569 |
| LOTUS | LTS0202809 |
| wikiData | Q103818552 |