7-Benzylidene-6-methylquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
| Internal ID | 7245ab7c-f041-4e0e-ae6f-4fcd9fde4506 |
| Taxonomy | Organoheterocyclic compounds > Pyrimidodiazepines |
| IUPAC Name | 7-benzylidene-6-methylquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione |
| SMILES (Canonical) | CN1C(=CC2=CC=CC=C2)C3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5C1=O |
| SMILES (Isomeric) | CN1C(=CC2=CC=CC=C2)C3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5C1=O |
| InChI | InChI=1S/C24H17N3O2/c1-26-21(15-16-9-3-2-4-10-16)22-25-19-13-7-5-11-17(19)24(29)27(22)20-14-8-6-12-18(20)23(26)28/h2-15H,1H3 |
| InChI Key | HXDZMNFJQNZXKW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H17N3O2 |
| Molecular Weight | 379.40 g/mol |
| Exact Mass | 379.132076794 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7-Benzylidene-6-methylquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7-benzylidene-6-methylquinazolino32-a14benzodiazepine-513-dione.jpg "2D Structure of 7-Benzylidene-6-methylquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.8582 | 85.82% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7581 | 75.81% |
| OATP2B1 inhibitior | - | 0.7020 | 70.20% |
| OATP1B1 inhibitior | + | 0.8807 | 88.07% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7569 | 75.69% |
| BSEP inhibitior | + | 0.7381 | 73.81% |
| P-glycoprotein inhibitior | - | 0.5172 | 51.72% |
| P-glycoprotein substrate | - | 0.8195 | 81.95% |
| CYP3A4 substrate | + | 0.6220 | 62.20% |
| CYP2C9 substrate | + | 0.5774 | 57.74% |
| CYP2D6 substrate | - | 0.8865 | 88.65% |
| CYP3A4 inhibition | - | 0.7595 | 75.95% |
| CYP2C9 inhibition | - | 0.6842 | 68.42% |
| CYP2C19 inhibition | - | 0.6038 | 60.38% |
| CYP2D6 inhibition | - | 0.8973 | 89.73% |
| CYP1A2 inhibition | + | 0.6611 | 66.11% |
| CYP2C8 inhibition | + | 0.4487 | 44.87% |
| CYP inhibitory promiscuity | - | 0.6012 | 60.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5681 | 56.81% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9596 | 95.96% |
| Skin irritation | - | 0.8083 | 80.83% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4633 | 46.33% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8879 | 88.79% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8180 | 81.80% |
| Nephrotoxicity | + | 0.4843 | 48.43% |
| Acute Oral Toxicity (c) | II | 0.5475 | 54.75% |
| Estrogen receptor binding | + | 0.8799 | 87.99% |
| Androgen receptor binding | + | 0.6746 | 67.46% |
| Thyroid receptor binding | + | 0.6815 | 68.15% |
| Glucocorticoid receptor binding | + | 0.8573 | 85.73% |
| Aromatase binding | + | 0.8409 | 84.09% |
| PPAR gamma | + | 0.5388 | 53.88% |
| Honey bee toxicity | - | 0.9294 | 92.94% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6621 | 66.21% |
| Fish aquatic toxicity | + | 0.7192 | 71.92% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.55% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.34% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.19% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.50% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.45% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.58% | 85.14% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 93.03% | 80.78% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 92.48% | 96.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.06% | 94.75% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 91.65% | 96.47% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.83% | 92.98% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.10% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.90% | 96.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.65% | 92.67% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.26% | 93.65% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.75% | 91.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.52% | 96.67% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.62% | 97.00% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 81.37% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.33% | 94.62% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.23% | 98.46% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.09% | 96.39% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.05% | 96.00% |
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 | 190864 |
| LOTUS | LTS0275870 |
| wikiData | Q105110607 |