3,6-bis(6-bromo-1H-indol-3-yl)-4-methyl-2,3-dihydropyrazin-5-one
| Internal ID | ea54de34-567d-47e3-98aa-8740096cb913 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 3,6-bis(6-bromo-1H-indol-3-yl)-4-methyl-2,3-dihydropyrazin-5-one |
| SMILES (Canonical) | CN1C(CN=C(C1=O)C2=CNC3=C2C=CC(=C3)Br)C4=CNC5=C4C=CC(=C5)Br |
| SMILES (Isomeric) | CN1C(CN=C(C1=O)C2=CNC3=C2C=CC(=C3)Br)C4=CNC5=C4C=CC(=C5)Br |
| InChI | InChI=1S/C21H16Br2N4O/c1-27-19(15-8-24-17-6-11(22)2-4-13(15)17)10-26-20(21(27)28)16-9-25-18-7-12(23)3-5-14(16)18/h2-9,19,24-25H,10H2,1H3 |
| InChI Key | ZPLACJDUHHPQJE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H16Br2N4O |
| Molecular Weight | 500.20 g/mol |
| Exact Mass | 499.96704 g/mol |
| Topological Polar Surface Area (TPSA) | 64.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | - | 0.5381 | 53.81% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4999 | 49.99% |
| OATP2B1 inhibitior | - | 0.7050 | 70.50% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5471 | 54.71% |
| BSEP inhibitior | + | 0.9409 | 94.09% |
| P-glycoprotein inhibitior | + | 0.6725 | 67.25% |
| P-glycoprotein substrate | - | 0.6597 | 65.97% |
| CYP3A4 substrate | + | 0.6403 | 64.03% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | + | 0.8074 | 80.74% |
| CYP2C9 inhibition | - | 0.6516 | 65.16% |
| CYP2C19 inhibition | - | 0.7304 | 73.04% |
| CYP2D6 inhibition | - | 0.8826 | 88.26% |
| CYP1A2 inhibition | + | 0.7572 | 75.72% |
| CYP2C8 inhibition | - | 0.7779 | 77.79% |
| CYP inhibitory promiscuity | + | 0.6311 | 63.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7007 | 70.07% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9811 | 98.11% |
| Skin irritation | - | 0.7656 | 76.56% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7806 | 78.06% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8748 | 87.48% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8532 | 85.32% |
| Acute Oral Toxicity (c) | III | 0.5060 | 50.60% |
| Estrogen receptor binding | + | 0.8338 | 83.38% |
| Androgen receptor binding | + | 0.7397 | 73.97% |
| Thyroid receptor binding | + | 0.7440 | 74.40% |
| Glucocorticoid receptor binding | + | 0.8130 | 81.30% |
| Aromatase binding | + | 0.7837 | 78.37% |
| PPAR gamma | + | 0.7012 | 70.12% |
| Honey bee toxicity | - | 0.8989 | 89.89% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7763 | 77.63% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.07% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.26% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.78% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.15% | 95.56% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 90.88% | 89.92% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 90.66% | 90.71% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 88.94% | 96.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.55% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.38% | 89.62% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.02% | 92.12% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.84% | 94.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.91% | 89.44% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.21% | 98.59% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.10% | 85.49% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.77% | 97.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.72% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.08% | 90.08% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.79% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.48% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.47% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.38% | 93.99% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.26% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.75% | 90.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.45% | 97.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.37% | 98.75% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 81.33% | 97.29% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.63% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.51% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132575294 |
| LOTUS | LTS0131128 |
| wikiData | Q105380985 |