2-[3-[1-[2-(3-Bromo-4-methoxyphenyl)ethenyl]-2,5-dioxoimidazolidin-4-ylidene]propyl]guanidine
| Internal ID | 238f07d7-e502-46a7-b469-af93628fccf5 |
| Taxonomy | Organoheterocyclic compounds > Azolidines > Imidazolidines > Hydantoins |
| IUPAC Name | 2-[3-[1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2,5-dioxoimidazolidin-4-ylidene]propyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18BrN5O3/c1-25-13-5-4-10(9-11(13)17)6-8-22-14(23)12(21-16(22)24)3-2-7-20-15(18)19/h3-6,8-9H,2,7H2,1H3,(H,21,24)(H4,18,19,20) |
| InChI Key | YKDCGWJGACMQJQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H18BrN5O3 |
| Molecular Weight | 408.25 g/mol |
| Exact Mass | 407.05930 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-[3-[1-[2-(3-Bromo-4-methoxyphenyl)ethenyl]-2,5-dioxoimidazolidin-4-ylidene]propyl]guanidine](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-1-2-3-bromo-4-methoxyphenylethenyl-25-dioxoimidazolidin-4-ylidenepropylguanidine.jpg "2D Structure of 2-[3-[1-[2-(3-Bromo-4-methoxyphenyl)ethenyl]-2,5-dioxoimidazolidin-4-ylidene]propyl]guanidine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | - | 0.6198 | 61.98% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7843 | 78.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9225 | 92.25% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6544 | 65.44% |
| BSEP inhibitior | + | 0.7852 | 78.52% |
| P-glycoprotein inhibitior | - | 0.6940 | 69.40% |
| P-glycoprotein substrate | - | 0.6340 | 63.40% |
| CYP3A4 substrate | + | 0.5703 | 57.03% |
| CYP2C9 substrate | + | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8243 | 82.43% |
| CYP3A4 inhibition | - | 0.5155 | 51.55% |
| CYP2C9 inhibition | - | 0.7274 | 72.74% |
| CYP2C19 inhibition | - | 0.5355 | 53.55% |
| CYP2D6 inhibition | - | 0.8827 | 88.27% |
| CYP1A2 inhibition | - | 0.5409 | 54.09% |
| CYP2C8 inhibition | + | 0.5139 | 51.39% |
| CYP inhibitory promiscuity | - | 0.5825 | 58.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8071 | 80.71% |
| Carcinogenicity (trinary) | Non-required | 0.6013 | 60.13% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9889 | 98.89% |
| Skin irritation | - | 0.7734 | 77.34% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6660 | 66.60% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5731 | 57.31% |
| skin sensitisation | - | 0.8397 | 83.97% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6241 | 62.41% |
| Acute Oral Toxicity (c) | III | 0.6136 | 61.36% |
| Estrogen receptor binding | + | 0.7717 | 77.17% |
| Androgen receptor binding | + | 0.6146 | 61.46% |
| Thyroid receptor binding | + | 0.6649 | 66.49% |
| Glucocorticoid receptor binding | + | 0.6684 | 66.84% |
| Aromatase binding | + | 0.7911 | 79.11% |
| PPAR gamma | + | 0.7773 | 77.73% |
| Honey bee toxicity | - | 0.8713 | 87.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7484 | 74.84% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.58% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.39% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.40% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.89% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.58% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.96% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.46% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.97% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.67% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.99% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.45% | 93.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.22% | 93.99% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.12% | 97.28% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.79% | 90.20% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.34% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.14% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.66% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.69% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.36% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.31% | 99.17% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.06% | 80.78% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.30% | 98.00% |
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 | 75034358 |
| LOTUS | LTS0109500 |
| wikiData | Q105349604 |