3-Bromo-6,7-dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dione
| Internal ID | a7929af2-0c9a-40e8-a1b5-daf4809f8fd4 |
| Taxonomy | Organoheterocyclic compounds > Pyrroloazepines |
| IUPAC Name | 3-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione |
| SMILES (Canonical) | C1CNC(=O)C2=C(C1=O)C(=CN2)Br |
| SMILES (Isomeric) | C1CNC(=O)C2=C(C1=O)C(=CN2)Br |
| InChI | InChI=1S/C8H7BrN2O2/c9-4-3-11-7-6(4)5(12)1-2-10-8(7)13/h3,11H,1-2H2,(H,10,13) |
| InChI Key | ZKHBJGRWURQUKB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H7BrN2O2 |
| Molecular Weight | 243.06 g/mol |
| Exact Mass | 241.96909 g/mol |
| Topological Polar Surface Area (TPSA) | 62.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 3-Bromo-6,7-dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dione |
| 3-Bromo-6,7-dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-dione |
| 3-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione |
| 3-bromo-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepine-4,8-dione |
| starbld0012973 |
| SCHEMBL7845370 |
| LGA20038 |
| EN300-2010176 |
![2D Structure of 3-Bromo-6,7-dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-bromo-67-dihydropyrrolo23-cazepine-481h5h-dione.jpg "2D Structure of 3-Bromo-6,7-dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.5116 | 51.16% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4449 | 44.49% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9603 | 96.03% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8902 | 89.02% |
| P-glycoprotein inhibitior | - | 0.9784 | 97.84% |
| P-glycoprotein substrate | - | 0.9264 | 92.64% |
| CYP3A4 substrate | - | 0.6476 | 64.76% |
| CYP2C9 substrate | + | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.8389 | 83.89% |
| CYP3A4 inhibition | - | 0.9158 | 91.58% |
| CYP2C9 inhibition | - | 0.6882 | 68.82% |
| CYP2C19 inhibition | - | 0.6212 | 62.12% |
| CYP2D6 inhibition | - | 0.8086 | 80.86% |
| CYP1A2 inhibition | + | 0.7636 | 76.36% |
| CYP2C8 inhibition | - | 0.9567 | 95.67% |
| CYP inhibitory promiscuity | - | 0.6422 | 64.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7332 | 73.32% |
| Carcinogenicity (trinary) | Non-required | 0.6227 | 62.27% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | + | 0.5773 | 57.73% |
| Skin irritation | - | 0.7995 | 79.95% |
| Skin corrosion | - | 0.9189 | 91.89% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6490 | 64.90% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8767 | 87.67% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6506 | 65.06% |
| Acute Oral Toxicity (c) | III | 0.5943 | 59.43% |
| Estrogen receptor binding | - | 0.7220 | 72.20% |
| Androgen receptor binding | - | 0.6456 | 64.56% |
| Thyroid receptor binding | - | 0.5517 | 55.17% |
| Glucocorticoid receptor binding | - | 0.7055 | 70.55% |
| Aromatase binding | - | 0.7321 | 73.21% |
| PPAR gamma | - | 0.5819 | 58.19% |
| Honey bee toxicity | - | 0.8739 | 87.39% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.9587 | 95.87% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.78% | 91.11% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 92.89% | 96.11% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 92.80% | 95.72% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.05% | 83.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.34% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.30% | 93.99% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 89.21% | 80.96% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.46% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.62% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.97% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.72% | 85.30% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 86.29% | 81.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.45% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.42% | 92.88% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.08% | 88.84% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.88% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.23% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.78% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.74% | 88.56% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.42% | 95.64% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.36% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11806834 |
| LOTUS | LTS0165299 |
| wikiData | Q105378451 |