(2S)-N-[(Z)-2-(6-bromo-1H-indol-3-yl)ethenyl]-4-[(2R)-butan-2-yl]-5-oxo-2-propan-2-yl-1H-imidazole-2-carboxamide
| Internal ID | c3f25371-ef36-4889-a818-a82b8f6de7ea |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | (2S)-N-[(Z)-2-(6-bromo-1H-indol-3-yl)ethenyl]-4-[(2R)-butan-2-yl]-5-oxo-2-propan-2-yl-1H-imidazole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H25BrN4O2/c1-5-13(4)18-19(27)26-21(25-18,12(2)3)20(28)23-9-8-14-11-24-17-10-15(22)6-7-16(14)17/h6-13,24H,5H2,1-4H3,(H,23,28)(H,26,27)/b9-8-/t13-,21-/m1/s1 |
| InChI Key | BYSHQQIXWYAENH-RCSWCDTISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25BrN4O2 |
| Molecular Weight | 445.40 g/mol |
| Exact Mass | 444.11609 g/mol |
| Topological Polar Surface Area (TPSA) | 86.40 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(Z)-2-(6-bromo-1H-indol-3-yl)ethenyl]-4-[(2R)-butan-2-yl]-5-oxo-2-propan-2-yl-1H-imidazole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/e0fd3c90-8423-11ee-8cfd-2da1e8ace3fc.jpg "2D Structure of (2S)-N-[(Z)-2-(6-bromo-1H-indol-3-yl)ethenyl]-4-[(2R)-butan-2-yl]-5-oxo-2-propan-2-yl-1H-imidazole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.5934 | 59.34% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4487 | 44.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8630 | 86.30% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.8067 | 80.67% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9534 | 95.34% |
| P-glycoprotein inhibitior | - | 0.4361 | 43.61% |
| P-glycoprotein substrate | + | 0.5682 | 56.82% |
| CYP3A4 substrate | + | 0.5809 | 58.09% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8478 | 84.78% |
| CYP3A4 inhibition | - | 0.5574 | 55.74% |
| CYP2C9 inhibition | - | 0.6052 | 60.52% |
| CYP2C19 inhibition | + | 0.5337 | 53.37% |
| CYP2D6 inhibition | - | 0.8673 | 86.73% |
| CYP1A2 inhibition | + | 0.5802 | 58.02% |
| CYP2C8 inhibition | - | 0.5666 | 56.66% |
| CYP inhibitory promiscuity | + | 0.7514 | 75.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7904 | 79.04% |
| Carcinogenicity (trinary) | Non-required | 0.5289 | 52.89% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9890 | 98.90% |
| Skin irritation | - | 0.7900 | 79.00% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8290 | 82.90% |
| Micronuclear | + | 0.8059 | 80.59% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8301 | 83.01% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7601 | 76.01% |
| Acute Oral Toxicity (c) | III | 0.5212 | 52.12% |
| Estrogen receptor binding | + | 0.6683 | 66.83% |
| Androgen receptor binding | + | 0.6559 | 65.59% |
| Thyroid receptor binding | + | 0.7598 | 75.98% |
| Glucocorticoid receptor binding | + | 0.7104 | 71.04% |
| Aromatase binding | + | 0.6390 | 63.90% |
| PPAR gamma | + | 0.7038 | 70.38% |
| Honey bee toxicity | - | 0.8911 | 89.11% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9623 | 96.23% |
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 | 99.06% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 95.56% | 89.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.57% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.66% | 92.88% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.28% | 85.30% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.11% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.07% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.81% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.60% | 94.73% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.28% | 95.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.98% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.64% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.60% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.73% | 94.00% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 83.18% | 95.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.44% | 97.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.14% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.98% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162938651 |
| LOTUS | LTS0087696 |
| wikiData | Q104949817 |