9-Hydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
| Internal ID | b2b985ef-6053-45ef-8266-9151b8246449 |
| Taxonomy | Organoheterocyclic compounds > Pyrimidodiazepines |
| IUPAC Name | 9-hydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H13N3O3/c1-9-15-19-14-11(6-4-8-13(14)21)17(23)20(15)12-7-3-2-5-10(12)16(22)18-9/h2-9,21H,1H3,(H,18,22) |
| InChI Key | VNCYXASDDCJEJE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H13N3O3 |
| Molecular Weight | 307.30 g/mol |
| Exact Mass | 307.09569129 g/mol |
| Topological Polar Surface Area (TPSA) | 82.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 9-Hydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9-hydroxy-7-methyl-67-dihydroquinazolino32-a14benzodiazepine-513-dione.jpg "2D Structure of 9-Hydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | + | 0.4903 | 49.03% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7866 | 78.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9316 | 93.16% |
| BSEP inhibitior | - | 0.7066 | 70.66% |
| P-glycoprotein inhibitior | - | 0.8439 | 84.39% |
| P-glycoprotein substrate | - | 0.5588 | 55.88% |
| CYP3A4 substrate | + | 0.6112 | 61.12% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.9007 | 90.07% |
| CYP3A4 inhibition | - | 0.9055 | 90.55% |
| CYP2C9 inhibition | + | 0.5201 | 52.01% |
| CYP2C19 inhibition | + | 0.5807 | 58.07% |
| CYP2D6 inhibition | - | 0.8869 | 88.69% |
| CYP1A2 inhibition | + | 0.5224 | 52.24% |
| CYP2C8 inhibition | - | 0.7389 | 73.89% |
| CYP inhibitory promiscuity | - | 0.8227 | 82.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6119 | 61.19% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9880 | 98.80% |
| Skin irritation | - | 0.8528 | 85.28% |
| Skin corrosion | - | 0.9715 | 97.15% |
| Ames mutagenesis | + | 0.6363 | 63.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8925 | 89.25% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.9366 | 93.66% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6276 | 62.76% |
| Acute Oral Toxicity (c) | III | 0.5515 | 55.15% |
| Estrogen receptor binding | + | 0.7009 | 70.09% |
| Androgen receptor binding | + | 0.5919 | 59.19% |
| Thyroid receptor binding | + | 0.5304 | 53.04% |
| Glucocorticoid receptor binding | + | 0.7307 | 73.07% |
| Aromatase binding | + | 0.5431 | 54.31% |
| PPAR gamma | + | 0.7379 | 73.79% |
| Honey bee toxicity | - | 0.9382 | 93.82% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.6105 | 61.05% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.92% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.68% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.41% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.83% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.75% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.73% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.11% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.31% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.98% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.74% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.44% | 82.69% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.94% | 93.65% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.24% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.01% | 89.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.75% | 80.78% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.26% | 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 | 21590527 |
| LOTUS | LTS0240670 |
| wikiData | Q104199611 |