4-bromo-N-[(3Z)-3-(2,5-dioxoimidazolidin-4-ylidene)propyl]-1H-pyrrole-2-carboxamide
| Internal ID | 99248195-eb49-4d13-9a56-f69dd52f19f3 |
| Taxonomy | Organoheterocyclic compounds > Azolidines > Imidazolidines > Hydantoins |
| IUPAC Name | 4-bromo-N-[(3Z)-3-(2,5-dioxoimidazolidin-4-ylidene)propyl]-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H11BrN4O3/c12-6-4-8(14-5-6)9(17)13-3-1-2-7-10(18)16-11(19)15-7/h2,4-5,14H,1,3H2,(H,13,17)(H2,15,16,18,19)/b7-2- |
| InChI Key | YQZITYXENRLMTK-UQCOIBPSSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C11H11BrN4O3 |
| Molecular Weight | 327.13 g/mol |
| Exact Mass | 326.00145 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-bromo-N-[(3Z)-3-(2,5-dioxoimidazolidin-4-ylidene)propyl]-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/4-bromo-n-3z-3-25-dioxoimidazolidin-4-ylidenepropyl-1h-pyrrole-2-carboxamide.jpg "2D Structure of 4-bromo-N-[(3Z)-3-(2,5-dioxoimidazolidin-4-ylidene)propyl]-1H-pyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.8361 | 83.61% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6513 | 65.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9163 | 91.63% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7779 | 77.79% |
| P-glycoprotein inhibitior | - | 0.9341 | 93.41% |
| P-glycoprotein substrate | - | 0.6172 | 61.72% |
| CYP3A4 substrate | + | 0.5098 | 50.98% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | + | 0.6240 | 62.40% |
| CYP2C9 inhibition | - | 0.7628 | 76.28% |
| CYP2C19 inhibition | - | 0.6444 | 64.44% |
| CYP2D6 inhibition | - | 0.9019 | 90.19% |
| CYP1A2 inhibition | - | 0.6022 | 60.22% |
| CYP2C8 inhibition | - | 0.8547 | 85.47% |
| CYP inhibitory promiscuity | - | 0.7285 | 72.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8622 | 86.22% |
| Carcinogenicity (trinary) | Non-required | 0.5815 | 58.15% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.9846 | 98.46% |
| Skin irritation | - | 0.7784 | 77.84% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5436 | 54.36% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.8526 | 85.26% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7772 | 77.72% |
| Acute Oral Toxicity (c) | III | 0.6151 | 61.51% |
| Estrogen receptor binding | - | 0.5283 | 52.83% |
| Androgen receptor binding | - | 0.6141 | 61.41% |
| Thyroid receptor binding | - | 0.4879 | 48.79% |
| Glucocorticoid receptor binding | - | 0.5742 | 57.42% |
| Aromatase binding | - | 0.5331 | 53.31% |
| PPAR gamma | + | 0.7527 | 75.27% |
| Honey bee toxicity | - | 0.8162 | 81.62% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.6281 | 62.81% |
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 | 98.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.92% | 94.45% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 94.24% | 95.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 91.94% | 95.52% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.29% | 83.57% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.15% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.57% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.07% | 90.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.38% | 96.38% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.90% | 80.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.16% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.90% | 92.88% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.52% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.36% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.42% | 94.75% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 84.19% | 81.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.97% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.47% | 81.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.07% | 91.24% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.42% | 95.64% |
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 | 10544157 |
| LOTUS | LTS0104032 |
| wikiData | Q105352673 |