3,4-Dibromo-1h-pyrrole-2,5-dione
| Internal ID | aec131e9-6c5e-4681-9321-9a908fe403e4 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Nitrogen mustard compounds |
| IUPAC Name | 3,4-dibromopyrrole-2,5-dione |
| SMILES (Canonical) | C1(=C(C(=O)NC1=O)Br)Br |
| SMILES (Isomeric) | C1(=C(C(=O)NC1=O)Br)Br |
| InChI | InChI=1S/C4HBr2NO2/c5-1-2(6)4(9)7-3(1)8/h(H,7,8,9) |
| InChI Key | BIKSKRPHKQWJCW-UHFFFAOYSA-N |
| Popularity | 59 references in papers |
| Molecular Formula | C4HBr2NO2 |
| Molecular Weight | 254.86 g/mol |
| Exact Mass | 254.83535 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 1122-10-7 |
| 2,3-Dibromomaleimide |
| Dibromomaleinimide |
| dibromomaleimide |
| MALEIMIDE, DIBROMO- |
| 1H-Pyrrole-2,5-dione, 3,4-dibromo- |
| BRN 0121508 |
| Maleimide, 2,3-dibromo- |
| 3,4-dibromo-2,5-dihydro-1H-pyrrole-2,5-dione |
| 8CQ5P92W3E |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.5309 | 53.09% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.4827 | 48.27% |
| OATP2B1 inhibitior | - | 0.8646 | 86.46% |
| OATP1B1 inhibitior | + | 0.9722 | 97.22% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9131 | 91.31% |
| P-glycoprotein inhibitior | - | 0.9830 | 98.30% |
| P-glycoprotein substrate | - | 0.9925 | 99.25% |
| CYP3A4 substrate | - | 0.7595 | 75.95% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | - | 0.8460 | 84.60% |
| CYP2C9 inhibition | - | 0.8237 | 82.37% |
| CYP2C19 inhibition | - | 0.8356 | 83.56% |
| CYP2D6 inhibition | - | 0.8805 | 88.05% |
| CYP1A2 inhibition | - | 0.7365 | 73.65% |
| CYP2C8 inhibition | - | 0.9973 | 99.73% |
| CYP inhibitory promiscuity | - | 0.8913 | 89.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7241 | 72.41% |
| Carcinogenicity (trinary) | Non-required | 0.3815 | 38.15% |
| Eye corrosion | + | 0.8050 | 80.50% |
| Eye irritation | + | 0.9672 | 96.72% |
| Skin irritation | - | 0.7211 | 72.11% |
| Skin corrosion | - | 0.7650 | 76.50% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7539 | 75.39% |
| Micronuclear | + | 0.6459 | 64.59% |
| Hepatotoxicity | + | 0.9553 | 95.53% |
| skin sensitisation | - | 0.8655 | 86.55% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7119 | 71.19% |
| Acute Oral Toxicity (c) | III | 0.5993 | 59.93% |
| Estrogen receptor binding | - | 0.8951 | 89.51% |
| Androgen receptor binding | - | 0.8201 | 82.01% |
| Thyroid receptor binding | - | 0.6789 | 67.89% |
| Glucocorticoid receptor binding | - | 0.8684 | 86.84% |
| Aromatase binding | - | 0.8841 | 88.41% |
| PPAR gamma | - | 0.8325 | 83.25% |
| Honey bee toxicity | - | 0.8653 | 86.53% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4230 | 42.30% |
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 |
|---|---|---|---|---|
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 94.99% | 95.72% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.68% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.64% | 91.11% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 86.28% | 88.84% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.81% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.55% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.09% | 92.88% |
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 | 14279 |
| LOTUS | LTS0042994 |
| wikiData | Q72464487 |