10-Ethyl-1-hydroxy-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione
| Internal ID | 118009a1-b884-4e47-a0dd-ef43f9292941 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Pyridoindolones |
| IUPAC Name | 10-ethyl-1-hydroxy-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione |
| SMILES (Canonical) | CCC1C(=O)N2C3N1C(=O)C(CC3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O |
| SMILES (Isomeric) | CCC1C(=O)N2C3N1C(=O)C(CC3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O |
| InChI | InChI=1S/C23H20N4O4/c1-2-16-20(29)27-17-10-6-4-8-14(17)23(31)11-18(21(30)26(16)22(23)27)25-12-24-15-9-5-3-7-13(15)19(25)28/h3-10,12,16,18,22,31H,2,11H2,1H3 |
| InChI Key | QKNGOIPTCPKCCI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H20N4O4 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.14845513 g/mol |
| Topological Polar Surface Area (TPSA) | 93.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 10-Ethyl-1-hydroxy-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c194f670-865c-11ee-bc3b-2930e897aa0c.jpg "2D Structure of 10-Ethyl-1-hydroxy-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.7134 | 71.34% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6828 | 68.28% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8790 | 87.90% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8493 | 84.93% |
| BSEP inhibitior | + | 0.9196 | 91.96% |
| P-glycoprotein inhibitior | + | 0.6651 | 66.51% |
| P-glycoprotein substrate | + | 0.5684 | 56.84% |
| CYP3A4 substrate | + | 0.6420 | 64.20% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.8625 | 86.25% |
| CYP2C9 inhibition | + | 0.5300 | 53.00% |
| CYP2C19 inhibition | - | 0.8579 | 85.79% |
| CYP2D6 inhibition | - | 0.8242 | 82.42% |
| CYP1A2 inhibition | - | 0.8652 | 86.52% |
| CYP2C8 inhibition | + | 0.5235 | 52.35% |
| CYP inhibitory promiscuity | - | 0.7005 | 70.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5464 | 54.64% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9841 | 98.41% |
| Skin irritation | - | 0.8281 | 82.81% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4881 | 48.81% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7553 | 75.53% |
| skin sensitisation | - | 0.8919 | 89.19% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5136 | 51.36% |
| Acute Oral Toxicity (c) | III | 0.5529 | 55.29% |
| Estrogen receptor binding | + | 0.6902 | 69.02% |
| Androgen receptor binding | + | 0.6849 | 68.49% |
| Thyroid receptor binding | + | 0.5715 | 57.15% |
| Glucocorticoid receptor binding | + | 0.6811 | 68.11% |
| Aromatase binding | - | 0.5065 | 50.65% |
| PPAR gamma | + | 0.5834 | 58.34% |
| Honey bee toxicity | - | 0.9018 | 90.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.3890 | 38.90% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.62% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.00% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.71% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.61% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.92% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.14% | 91.11% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 88.02% | 98.46% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.88% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.39% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.66% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.56% | 94.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.53% | 92.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.10% | 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 | 162898499 |
| LOTUS | LTS0243010 |
| wikiData | Q104195911 |