4-[(3-acetyl-4-hydroxy-1-oxospiro[3aH-imidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl)methyl]-2-methyl-1-methylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione
| Internal ID | 20094e8f-5ebe-4dbc-9050-f463355ca333 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 4-[(3-acetyl-4-hydroxy-1-oxospiro[3aH-imidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl)methyl]-2-methyl-1-methylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione |
| SMILES (Canonical) | CC(=O)N1C2C(C3=CC=CC=C3N2C(=O)C14CC4)(CC5C(=O)N(C(=C)C6=NC7=CC=CC=C7C(=O)N56)C)O |
| SMILES (Isomeric) | CC(=O)N1C2C(C3=CC=CC=C3N2C(=O)C14CC4)(CC5C(=O)N(C(=C)C6=NC7=CC=CC=C7C(=O)N56)C)O |
| InChI | InChI=1S/C28H25N5O5/c1-15-22-29-19-10-6-4-8-17(19)23(35)31(22)21(24(36)30(15)3)14-28(38)18-9-5-7-11-20(18)32-25(28)33(16(2)34)27(12-13-27)26(32)37/h4-11,21,25,38H,1,12-14H2,2-3H3 |
| InChI Key | RXZYKPMOYXVAFL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H25N5O5 |
| Molecular Weight | 511.50 g/mol |
| Exact Mass | 511.18556891 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-[(3-acetyl-4-hydroxy-1-oxospiro[3aH-imidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl)methyl]-2-methyl-1-methylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7fb1c780-86c2-11ee-b697-8db398429821.jpg "2D Structure of 4-[(3-acetyl-4-hydroxy-1-oxospiro[3aH-imidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl)methyl]-2-methyl-1-methylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9765 | 97.65% |
| Caco-2 | - | 0.7888 | 78.88% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6803 | 68.03% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.8752 | 87.52% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7149 | 71.49% |
| BSEP inhibitior | + | 0.9925 | 99.25% |
| P-glycoprotein inhibitior | + | 0.8176 | 81.76% |
| P-glycoprotein substrate | + | 0.6864 | 68.64% |
| CYP3A4 substrate | + | 0.7038 | 70.38% |
| CYP2C9 substrate | - | 0.5916 | 59.16% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | + | 0.5285 | 52.85% |
| CYP2C9 inhibition | + | 0.5142 | 51.42% |
| CYP2C19 inhibition | - | 0.5997 | 59.97% |
| CYP2D6 inhibition | - | 0.8627 | 86.27% |
| CYP1A2 inhibition | - | 0.6142 | 61.42% |
| CYP2C8 inhibition | + | 0.5411 | 54.11% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5161 | 51.61% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9362 | 93.62% |
| Skin irritation | - | 0.7959 | 79.59% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4865 | 48.65% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8591 | 85.91% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6329 | 63.29% |
| Acute Oral Toxicity (c) | III | 0.5849 | 58.49% |
| Estrogen receptor binding | + | 0.7338 | 73.38% |
| Androgen receptor binding | + | 0.7501 | 75.01% |
| Thyroid receptor binding | + | 0.6749 | 67.49% |
| Glucocorticoid receptor binding | + | 0.7342 | 73.42% |
| Aromatase binding | + | 0.5984 | 59.84% |
| PPAR gamma | + | 0.7507 | 75.07% |
| Honey bee toxicity | - | 0.8254 | 82.54% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7320 | 73.20% |
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 | 99.04% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.96% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.92% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.80% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.97% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.72% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.59% | 98.59% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 90.54% | 96.39% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.24% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.40% | 94.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.54% | 96.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.34% | 90.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.48% | 89.44% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.30% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.12% | 89.00% |
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 | 78130058 |
| LOTUS | LTS0055828 |
| wikiData | Q104197058 |