1H-1,4-Benzodiazepine-2,5-dione, 3-benzylidene-3,4-dihydro-4-methyl-
| Internal ID | 97f4c5dd-8110-441f-b7af-a977d1b7f747 |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines |
| IUPAC Name | 3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20) |
| InChI Key | FYVKHLSOIIPVEH-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H14N2O2 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.105527694 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione |
| 31965-37-4 |
| Dehydrocyclopepine |
| DTXSID10953851 |
| DB-218989 |
| Q27139509 |
| 4-METHYL-3-(PHENYLMETHYLIDENE)-1H-1,4-BENZODIAZEPINE-2,5-DIONE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.9034 | 90.34% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7432 | 74.32% |
| OATP2B1 inhibitior | - | 0.7201 | 72.01% |
| OATP1B1 inhibitior | + | 0.9202 | 92.02% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7818 | 78.18% |
| BSEP inhibitior | + | 0.6424 | 64.24% |
| P-glycoprotein inhibitior | - | 0.8467 | 84.67% |
| P-glycoprotein substrate | - | 0.8851 | 88.51% |
| CYP3A4 substrate | - | 0.5109 | 51.09% |
| CYP2C9 substrate | - | 0.5546 | 55.46% |
| CYP2D6 substrate | - | 0.8909 | 89.09% |
| CYP3A4 inhibition | - | 0.5688 | 56.88% |
| CYP2C9 inhibition | - | 0.6458 | 64.58% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8912 | 89.12% |
| CYP1A2 inhibition | + | 0.8066 | 80.66% |
| CYP2C8 inhibition | - | 0.9286 | 92.86% |
| CYP inhibitory promiscuity | + | 0.6482 | 64.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8410 | 84.10% |
| Carcinogenicity (trinary) | Non-required | 0.5925 | 59.25% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8545 | 85.45% |
| Skin irritation | - | 0.8008 | 80.08% |
| Skin corrosion | - | 0.9541 | 95.41% |
| Ames mutagenesis | - | 0.6628 | 66.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4477 | 44.77% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8958 | 89.58% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7430 | 74.30% |
| Nephrotoxicity | + | 0.7251 | 72.51% |
| Acute Oral Toxicity (c) | III | 0.5894 | 58.94% |
| Estrogen receptor binding | + | 0.9112 | 91.12% |
| Androgen receptor binding | + | 0.8513 | 85.13% |
| Thyroid receptor binding | + | 0.6001 | 60.01% |
| Glucocorticoid receptor binding | + | 0.7229 | 72.29% |
| Aromatase binding | + | 0.8726 | 87.26% |
| PPAR gamma | + | 0.5450 | 54.50% |
| Honey bee toxicity | - | 0.9410 | 94.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8713 | 87.13% |
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 | 97.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.04% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.23% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.47% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.15% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.99% | 91.49% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.60% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.26% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.92% | 85.14% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.33% | 80.78% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.30% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.46% | 94.75% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.22% | 96.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.85% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.21% | 82.69% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.10% | 93.40% |
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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| PubChem | 92282 |
| LOTUS | LTS0007387 |
| wikiData | Q27139509 |