Hanishin
| Internal ID | c9874856-5d89-4940-a12f-c6f2389feae8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | ethyl 2-(6,7-dibromo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12Br2N2O3/c1-2-18-9(16)3-6-5-14-11(17)8-4-7(12)10(13)15(6)8/h4,6H,2-3,5H2,1H3,(H,14,17) |
| InChI Key | ZUYPAYZEOBAJDN-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C11H12Br2N2O3 |
| Molecular Weight | 380.03 g/mol |
| Exact Mass | 379.91942 g/mol |
| Topological Polar Surface Area (TPSA) | 60.30 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL3746200 |
| ethyl 2-(6,7-dibromo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl)acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.6256 | 62.56% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5590 | 55.90% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7726 | 77.26% |
| P-glycoprotein inhibitior | - | 0.9192 | 91.92% |
| P-glycoprotein substrate | - | 0.8048 | 80.48% |
| CYP3A4 substrate | - | 0.5104 | 51.04% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8832 | 88.32% |
| CYP3A4 inhibition | - | 0.8667 | 86.67% |
| CYP2C9 inhibition | - | 0.5452 | 54.52% |
| CYP2C19 inhibition | + | 0.5846 | 58.46% |
| CYP2D6 inhibition | - | 0.8886 | 88.86% |
| CYP1A2 inhibition | + | 0.8472 | 84.72% |
| CYP2C8 inhibition | - | 0.8187 | 81.87% |
| CYP inhibitory promiscuity | + | 0.7869 | 78.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7622 | 76.22% |
| Carcinogenicity (trinary) | Non-required | 0.6408 | 64.08% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.6819 | 68.19% |
| Skin irritation | - | 0.8088 | 80.88% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6101 | 61.01% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5013 | 50.13% |
| skin sensitisation | - | 0.8584 | 85.84% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7314 | 73.14% |
| Acute Oral Toxicity (c) | III | 0.6400 | 64.00% |
| Estrogen receptor binding | - | 0.5055 | 50.55% |
| Androgen receptor binding | - | 0.7584 | 75.84% |
| Thyroid receptor binding | + | 0.5366 | 53.66% |
| Glucocorticoid receptor binding | - | 0.7208 | 72.08% |
| Aromatase binding | - | 0.6786 | 67.86% |
| PPAR gamma | - | 0.5677 | 56.77% |
| Honey bee toxicity | - | 0.9434 | 94.34% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7295 | 72.95% |
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 | 98.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.24% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.14% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.53% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.16% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.22% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.76% | 89.62% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.86% | 89.63% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.80% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.27% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.12% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.05% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.29% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.17% | 94.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.40% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.05% | 91.07% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.30% | 89.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.17% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.17% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11014382 |
| LOTUS | LTS0195624 |
| wikiData | Q105384179 |