3,9-Dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
| Internal ID | 741868a8-615a-43f2-8eec-f2ba689a7bd4 |
| Taxonomy | Organoheterocyclic compounds > Pyrimidodiazepines |
| IUPAC Name | 3,9-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H13N3O4/c1-8-15-19-14-10(3-2-4-13(14)22)17(24)20(15)12-6-5-9(21)7-11(12)16(23)18-8/h2-8,21-22H,1H3,(H,18,23) |
| InChI Key | FNYZNOYSZSYMAX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H13N3O4 |
| Molecular Weight | 323.30 g/mol |
| Exact Mass | 323.09060590 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,9-Dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/39-dihydroxy-7-methyl-67-dihydroquinazolino32-a14benzodiazepine-513-dione.jpg "2D Structure of 3,9-Dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9567 | 95.67% |
| Caco-2 | - | 0.5960 | 59.60% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7217 | 72.17% |
| OATP2B1 inhibitior | - | 0.7131 | 71.31% |
| OATP1B1 inhibitior | + | 0.8747 | 87.47% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9316 | 93.16% |
| BSEP inhibitior | - | 0.5540 | 55.40% |
| P-glycoprotein inhibitior | - | 0.8682 | 86.82% |
| P-glycoprotein substrate | + | 0.5359 | 53.59% |
| CYP3A4 substrate | + | 0.6271 | 62.71% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.9007 | 90.07% |
| CYP3A4 inhibition | - | 0.9049 | 90.49% |
| CYP2C9 inhibition | - | 0.5134 | 51.34% |
| CYP2C19 inhibition | - | 0.5263 | 52.63% |
| CYP2D6 inhibition | - | 0.9035 | 90.35% |
| CYP1A2 inhibition | - | 0.5469 | 54.69% |
| CYP2C8 inhibition | - | 0.6103 | 61.03% |
| CYP inhibitory promiscuity | - | 0.8845 | 88.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6248 | 62.48% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9799 | 97.99% |
| Skin irritation | - | 0.8432 | 84.32% |
| Skin corrosion | - | 0.9699 | 96.99% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9227 | 92.27% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9379 | 93.79% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5402 | 54.02% |
| Acute Oral Toxicity (c) | III | 0.5915 | 59.15% |
| Estrogen receptor binding | + | 0.7154 | 71.54% |
| Androgen receptor binding | + | 0.7458 | 74.58% |
| Thyroid receptor binding | + | 0.5168 | 51.68% |
| Glucocorticoid receptor binding | + | 0.8575 | 85.75% |
| Aromatase binding | + | 0.5758 | 57.58% |
| PPAR gamma | + | 0.7162 | 71.62% |
| Honey bee toxicity | - | 0.9324 | 93.24% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5480 | 54.80% |
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 | 97.83% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.15% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.75% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.71% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.28% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.66% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.14% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.92% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.63% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.98% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.90% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.50% | 93.40% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.40% | 85.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.81% | 96.39% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.11% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.07% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.51% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163066183 |
| LOTUS | LTS0012104 |
| wikiData | Q104166583 |