(4E,8aR)-4-[(2-amino-1H-imidazol-5-yl)methylidene]-7-bromo-8a-hydroxy-2,3-dihydropyrrolo[1,2-a]pyrazine-1,6-dione
| Internal ID | 401444e4-e7c5-49a1-aecb-b1d71e33818a |
| Taxonomy | Organoheterocyclic compounds > Azoles > Imidazoles |
| IUPAC Name | (4E,8aR)-4-[(2-amino-1H-imidazol-5-yl)methylidene]-7-bromo-8a-hydroxy-2,3-dihydropyrrolo[1,2-a]pyrazine-1,6-dione |
| SMILES (Canonical) | C1C(=CC2=CN=C(N2)N)N3C(=O)C(=CC3(C(=O)N1)O)Br |
| SMILES (Isomeric) | C1/C(=C\C2=CN=C(N2)N)/N3C(=O)C(=C[C@]3(C(=O)N1)O)Br |
| InChI | InChI=1S/C11H10BrN5O3/c12-7-2-11(20)9(19)14-4-6(17(11)8(7)18)1-5-3-15-10(13)16-5/h1-3,20H,4H2,(H,14,19)(H3,13,15,16)/b6-1+/t11-/m1/s1 |
| InChI Key | XKFVLOVEQBJMER-QNPGQNDZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10BrN5O3 |
| Molecular Weight | 340.13 g/mol |
| Exact Mass | 338.99670 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -0.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4E,8aR)-4-[(2-amino-1H-imidazol-5-yl)methylidene]-7-bromo-8a-hydroxy-2,3-dihydropyrrolo[1,2-a]pyrazine-1,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8d103730-7f64-11ee-9b96-7fef3bad28a2.jpg "2D Structure of (4E,8aR)-4-[(2-amino-1H-imidazol-5-yl)methylidene]-7-bromo-8a-hydroxy-2,3-dihydropyrrolo[1,2-a]pyrazine-1,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9623 | 96.23% |
| Caco-2 | - | 0.7726 | 77.26% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.3852 | 38.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9676 | 96.76% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8427 | 84.27% |
| P-glycoprotein inhibitior | - | 0.9586 | 95.86% |
| P-glycoprotein substrate | - | 0.7103 | 71.03% |
| CYP3A4 substrate | - | 0.5121 | 51.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.9343 | 93.43% |
| CYP2C9 inhibition | - | 0.7867 | 78.67% |
| CYP2C19 inhibition | - | 0.7806 | 78.06% |
| CYP2D6 inhibition | - | 0.8860 | 88.60% |
| CYP1A2 inhibition | - | 0.7174 | 71.74% |
| CYP2C8 inhibition | - | 0.8210 | 82.10% |
| CYP inhibitory promiscuity | - | 0.9297 | 92.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8232 | 82.32% |
| Carcinogenicity (trinary) | Non-required | 0.5051 | 50.51% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9894 | 98.94% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7661 | 76.61% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7729 | 77.29% |
| skin sensitisation | - | 0.8397 | 83.97% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6719 | 67.19% |
| Acute Oral Toxicity (c) | III | 0.5633 | 56.33% |
| Estrogen receptor binding | - | 0.6250 | 62.50% |
| Androgen receptor binding | - | 0.6148 | 61.48% |
| Thyroid receptor binding | + | 0.5576 | 55.76% |
| Glucocorticoid receptor binding | - | 0.4759 | 47.59% |
| Aromatase binding | + | 0.6713 | 67.13% |
| PPAR gamma | - | 0.4899 | 48.99% |
| Honey bee toxicity | - | 0.8756 | 87.56% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4618 | 46.18% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.49% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.97% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.61% | 89.34% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.30% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.04% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.10% | 90.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.89% | 95.69% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 84.46% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.06% | 90.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.71% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.60% | 94.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.87% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.77% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.92% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.90% | 86.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.83% | 97.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.46% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.42% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.30% | 97.09% |
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 | 163194628 |
| LOTUS | LTS0261986 |
| wikiData | Q105329461 |