4-[(4-hydroxy-1-oxo-2-propan-2-yl-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl)methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione
| Internal ID | 997656c9-97f3-4ab2-85af-c387f144b077 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 4-[(4-hydroxy-1-oxo-2-propan-2-yl-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl)methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H29N5O4/c1-14(2)21-23-29-18-11-7-5-9-16(18)25(35)32(23)20(24(34)30-21)13-28(37)17-10-6-8-12-19(17)33-26(36)22(15(3)4)31-27(28)33/h5-12,15,20,22,27,31,37H,13H2,1-4H3,(H,30,34) |
| InChI Key | HEWGHFCCTGMGGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H29N5O4 |
| Molecular Weight | 499.60 g/mol |
| Exact Mass | 499.22195442 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4-[(4-hydroxy-1-oxo-2-propan-2-yl-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl)methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f4504020-86ea-11ee-8aa8-21c9f303d04a.jpg "2D Structure of 4-[(4-hydroxy-1-oxo-2-propan-2-yl-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl)methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | - | 0.7602 | 76.02% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7348 | 73.48% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8917 | 89.17% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8964 | 89.64% |
| BSEP inhibitior | + | 0.9402 | 94.02% |
| P-glycoprotein inhibitior | + | 0.6955 | 69.55% |
| P-glycoprotein substrate | + | 0.6066 | 60.66% |
| CYP3A4 substrate | + | 0.6799 | 67.99% |
| CYP2C9 substrate | - | 0.7847 | 78.47% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.8680 | 86.80% |
| CYP2C9 inhibition | + | 0.5183 | 51.83% |
| CYP2C19 inhibition | - | 0.6576 | 65.76% |
| CYP2D6 inhibition | - | 0.8618 | 86.18% |
| CYP1A2 inhibition | - | 0.6966 | 69.66% |
| CYP2C8 inhibition | + | 0.5168 | 51.68% |
| CYP inhibitory promiscuity | + | 0.5214 | 52.14% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5513 | 55.13% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9608 | 96.08% |
| Skin irritation | - | 0.7994 | 79.94% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3790 | 37.90% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8563 | 85.63% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7130 | 71.30% |
| Acute Oral Toxicity (c) | III | 0.6005 | 60.05% |
| Estrogen receptor binding | + | 0.6831 | 68.31% |
| Androgen receptor binding | + | 0.6457 | 64.57% |
| Thyroid receptor binding | + | 0.6454 | 64.54% |
| Glucocorticoid receptor binding | + | 0.6964 | 69.64% |
| Aromatase binding | - | 0.5347 | 53.47% |
| PPAR gamma | + | 0.7532 | 75.32% |
| Honey bee toxicity | - | 0.8547 | 85.47% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8596 | 85.96% |
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 | 99.18% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.41% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.53% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.54% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.32% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.91% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.76% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.06% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.00% | 90.08% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.54% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.49% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.89% | 90.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.96% | 96.39% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.88% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.62% | 95.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.53% | 92.98% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.29% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.18% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814949 |
| LOTUS | LTS0035502 |
| wikiData | Q104167777 |