3-[(1Z,4S)-1-benzylidene-3,6-dioxo-4H-pyrazino[2,1-b]quinazolin-4-yl]propanamide
| Internal ID | 1c2adca5-5dcf-4350-b131-de68103a0209 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 3-[(1Z,4S)-1-benzylidene-3,6-dioxo-4H-pyrazino[2,1-b]quinazolin-4-yl]propanamide |
| SMILES (Canonical) | C1=CC=C(C=C1)C=C2C3=NC4=CC=CC=C4C(=O)N3C(C(=O)N2)CCC(=O)N |
| SMILES (Isomeric) | C1=CC=C(C=C1)/C=C\2/C3=NC4=CC=CC=C4C(=O)N3[C@H](C(=O)N2)CCC(=O)N |
| InChI | InChI=1S/C21H18N4O3/c22-18(26)11-10-17-20(27)24-16(12-13-6-2-1-3-7-13)19-23-15-9-5-4-8-14(15)21(28)25(17)19/h1-9,12,17H,10-11H2,(H2,22,26)(H,24,27)/b16-12-/t17-/m0/s1 |
| InChI Key | WUEWXBLUBVLZJD-WBILKINKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H18N4O3 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.13789045 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[(1Z,4S)-1-benzylidene-3,6-dioxo-4H-pyrazino[2,1-b]quinazolin-4-yl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3-1z4s-1-benzylidene-36-dioxo-4h-pyrazino21-bquinazolin-4-ylpropanamide.jpg "2D Structure of 3-[(1Z,4S)-1-benzylidene-3,6-dioxo-4H-pyrazino[2,1-b]quinazolin-4-yl]propanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | - | 0.7986 | 79.86% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7353 | 73.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8865 | 88.65% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7317 | 73.17% |
| BSEP inhibitior | + | 0.8427 | 84.27% |
| P-glycoprotein inhibitior | - | 0.5073 | 50.73% |
| P-glycoprotein substrate | - | 0.6692 | 66.92% |
| CYP3A4 substrate | + | 0.5683 | 56.83% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | + | 0.6251 | 62.51% |
| CYP2C9 inhibition | - | 0.5894 | 58.94% |
| CYP2C19 inhibition | - | 0.5364 | 53.64% |
| CYP2D6 inhibition | - | 0.8742 | 87.42% |
| CYP1A2 inhibition | - | 0.5638 | 56.38% |
| CYP2C8 inhibition | + | 0.6587 | 65.87% |
| CYP inhibitory promiscuity | + | 0.6659 | 66.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6211 | 62.11% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9987 | 99.87% |
| Skin irritation | - | 0.8130 | 81.30% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | + | 0.5430 | 54.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7827 | 78.27% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7303 | 73.03% |
| skin sensitisation | - | 0.8854 | 88.54% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8528 | 85.28% |
| Acute Oral Toxicity (c) | III | 0.5349 | 53.49% |
| Estrogen receptor binding | + | 0.6814 | 68.14% |
| Androgen receptor binding | + | 0.6733 | 67.33% |
| Thyroid receptor binding | + | 0.5495 | 54.95% |
| Glucocorticoid receptor binding | + | 0.7720 | 77.20% |
| Aromatase binding | + | 0.6444 | 64.44% |
| PPAR gamma | + | 0.7840 | 78.40% |
| Honey bee toxicity | - | 0.8862 | 88.62% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6770 | 67.70% |
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 | 96.31% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.09% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.98% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.76% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.33% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.65% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.15% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.69% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.34% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.87% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.03% | 97.09% |
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 | 102477174 |
| LOTUS | LTS0024548 |
| wikiData | Q104254234 |