4-[(4-Hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
| Internal ID | 3cf95700-4afe-4501-afb7-508156a72ace |
| 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-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H31N5O5/c1-15(2)28(38-5)24-29-18-12-8-6-10-16(18)22(35)32(24)20(21(34)30-28)14-27(37)17-11-7-9-13-19(17)33-23(27)31-26(3,4)25(33)36/h6-13,15,20,23,31,37H,14H2,1-5H3,(H,30,34) |
| InChI Key | WBPMSXZGPZHZRG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H31N5O5 |
| Molecular Weight | 517.60 g/mol |
| Exact Mass | 517.23251911 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[(4-Hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b24da3a0-8434-11ee-86e3-858883b77994.jpg "2D Structure of 4-[(4-Hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9669 | 96.69% |
| Caco-2 | - | 0.7298 | 72.98% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5763 | 57.63% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8669 | 86.69% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8899 | 88.99% |
| BSEP inhibitior | + | 0.9537 | 95.37% |
| P-glycoprotein inhibitior | + | 0.7403 | 74.03% |
| P-glycoprotein substrate | + | 0.5979 | 59.79% |
| CYP3A4 substrate | + | 0.6808 | 68.08% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.8602 | 86.02% |
| CYP2C9 inhibition | - | 0.7547 | 75.47% |
| CYP2C19 inhibition | - | 0.8084 | 80.84% |
| CYP2D6 inhibition | - | 0.8988 | 89.88% |
| CYP1A2 inhibition | - | 0.6486 | 64.86% |
| CYP2C8 inhibition | + | 0.6233 | 62.33% |
| CYP inhibitory promiscuity | - | 0.8268 | 82.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5809 | 58.09% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9442 | 94.42% |
| Skin irritation | - | 0.8242 | 82.42% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | + | 0.5746 | 57.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5239 | 52.39% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5282 | 52.82% |
| skin sensitisation | - | 0.8951 | 89.51% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6078 | 60.78% |
| Acute Oral Toxicity (c) | III | 0.6286 | 62.86% |
| Estrogen receptor binding | + | 0.7369 | 73.69% |
| Androgen receptor binding | + | 0.7276 | 72.76% |
| Thyroid receptor binding | + | 0.7001 | 70.01% |
| Glucocorticoid receptor binding | + | 0.6927 | 69.27% |
| Aromatase binding | + | 0.6152 | 61.52% |
| PPAR gamma | + | 0.7509 | 75.09% |
| Honey bee toxicity | - | 0.8111 | 81.11% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4913 | 49.13% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.33% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.06% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.84% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.80% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.75% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.36% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.35% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.68% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.25% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.76% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.18% | 98.59% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 85.33% | 95.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.37% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.34% | 96.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.49% | 94.23% |
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 | 163065376 |
| LOTUS | LTS0025859 |
| wikiData | Q104200071 |