4-[(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
| Internal ID | bb4c6952-d67a-4b00-9211-f96816637d3b |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 4-[(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H29N5O4/c1-14(2)20-21-28-17-11-7-5-9-15(17)23(34)31(21)19(22(33)29-20)13-27(36)16-10-6-8-12-18(16)32-24(27)30-26(3,4)25(32)35/h5-12,14,19-20,24,30,36H,13H2,1-4H3,(H,29,33) |
| InChI Key | VHQZIMAMLQIPDR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H29N5O4 |
| Molecular Weight | 487.50 g/mol |
| Exact Mass | 487.22195442 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| BS-1462 |
![2D Structure of 4-[(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/967ae710-85a4-11ee-804c-33c21f0d6571.jpg "2D Structure of 4-[(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9684 | 96.84% |
| Caco-2 | - | 0.7149 | 71.49% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6436 | 64.36% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8594 | 85.94% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8964 | 89.64% |
| BSEP inhibitior | + | 0.9517 | 95.17% |
| P-glycoprotein inhibitior | + | 0.6573 | 65.73% |
| P-glycoprotein substrate | + | 0.6011 | 60.11% |
| CYP3A4 substrate | + | 0.6542 | 65.42% |
| CYP2C9 substrate | - | 0.7847 | 78.47% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.8895 | 88.95% |
| CYP2C9 inhibition | - | 0.6484 | 64.84% |
| CYP2C19 inhibition | - | 0.7826 | 78.26% |
| CYP2D6 inhibition | - | 0.8890 | 88.90% |
| CYP1A2 inhibition | - | 0.7337 | 73.37% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6993 | 69.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5927 | 59.27% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9649 | 96.49% |
| Skin irritation | - | 0.8255 | 82.55% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4563 | 45.63% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8809 | 88.09% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6623 | 66.23% |
| Acute Oral Toxicity (c) | III | 0.6196 | 61.96% |
| Estrogen receptor binding | + | 0.7082 | 70.82% |
| Androgen receptor binding | + | 0.6881 | 68.81% |
| Thyroid receptor binding | + | 0.6956 | 69.56% |
| Glucocorticoid receptor binding | + | 0.7117 | 71.17% |
| Aromatase binding | + | 0.6014 | 60.14% |
| PPAR gamma | + | 0.7510 | 75.10% |
| Honey bee toxicity | - | 0.8643 | 86.43% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6400 | 64.00% |
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 | 98.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.89% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.05% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.29% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.01% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.60% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.55% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.52% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.81% | 86.33% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 85.88% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.51% | 90.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.76% | 94.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.73% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.41% | 97.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.06% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.81% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.21% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.72% | 96.67% |
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 | 85136031 |
| LOTUS | LTS0196538 |
| wikiData | Q104199426 |