1-Benzyl-10-hydroxy-1-methoxy-4-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
| Internal ID | c0e966c8-9659-4bee-a3ae-6f6d71fe7722 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 1-benzyl-10-hydroxy-1-methoxy-4-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione |
| SMILES (Canonical) | CC1C(=O)NC(C2=NC3=C(C=CC=C3O)C(=O)N12)(CC4=CC=CC=C4)OC |
| SMILES (Isomeric) | CC1C(=O)NC(C2=NC3=C(C=CC=C3O)C(=O)N12)(CC4=CC=CC=C4)OC |
| InChI | InChI=1S/C20H19N3O4/c1-12-17(25)22-20(27-2,11-13-7-4-3-5-8-13)19-21-16-14(18(26)23(12)19)9-6-10-15(16)24/h3-10,12,24H,11H2,1-2H3,(H,22,25) |
| InChI Key | BFZLJEPIUQRETA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H19N3O4 |
| Molecular Weight | 365.40 g/mol |
| Exact Mass | 365.13755610 g/mol |
| Topological Polar Surface Area (TPSA) | 91.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-Benzyl-10-hydroxy-1-methoxy-4-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1-benzyl-10-hydroxy-1-methoxy-4-methyl-24-dihydropyrazino21-bquinazoline-36-dione.jpg "2D Structure of 1-Benzyl-10-hydroxy-1-methoxy-4-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9676 | 96.76% |
| Caco-2 | - | 0.5431 | 54.31% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5234 | 52.34% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9061 | 90.61% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8399 | 83.99% |
| BSEP inhibitior | - | 0.6031 | 60.31% |
| P-glycoprotein inhibitior | - | 0.6656 | 66.56% |
| P-glycoprotein substrate | - | 0.5392 | 53.92% |
| CYP3A4 substrate | + | 0.6643 | 66.43% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | - | 0.7114 | 71.14% |
| CYP2C9 inhibition | - | 0.7733 | 77.33% |
| CYP2C19 inhibition | - | 0.8000 | 80.00% |
| CYP2D6 inhibition | - | 0.9431 | 94.31% |
| CYP1A2 inhibition | - | 0.6144 | 61.44% |
| CYP2C8 inhibition | + | 0.6474 | 64.74% |
| CYP inhibitory promiscuity | - | 0.7934 | 79.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6318 | 63.18% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9928 | 99.28% |
| Skin irritation | - | 0.8430 | 84.30% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5823 | 58.23% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6607 | 66.07% |
| skin sensitisation | - | 0.9209 | 92.09% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6531 | 65.31% |
| Acute Oral Toxicity (c) | III | 0.6561 | 65.61% |
| Estrogen receptor binding | + | 0.6456 | 64.56% |
| Androgen receptor binding | + | 0.6967 | 69.67% |
| Thyroid receptor binding | + | 0.5871 | 58.71% |
| Glucocorticoid receptor binding | + | 0.6498 | 64.98% |
| Aromatase binding | + | 0.5934 | 59.34% |
| PPAR gamma | + | 0.6305 | 63.05% |
| Honey bee toxicity | - | 0.8038 | 80.38% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.7347 | 73.47% |
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 | 97.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.93% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.71% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.23% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.05% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.31% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.96% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.40% | 99.15% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.44% | 92.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.56% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.01% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.98% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.55% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814279 |
| LOTUS | LTS0182810 |
| wikiData | Q103816722 |