6,7-dibromo-4-hydroxy-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one
| Internal ID | 777671e0-e6f2-4a8f-bd91-726a5f643094 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | 6,7-dibromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H6Br2N2O2/c8-3-1-4-7(13)10-2-5(12)11(4)6(3)9/h1,5,12H,2H2,(H,10,13) |
| InChI Key | NUVAABCZBKHWMX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H6Br2N2O2 |
| Molecular Weight | 309.94 g/mol |
| Exact Mass | 309.87755 g/mol |
| Topological Polar Surface Area (TPSA) | 54.30 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 219783-00-3 |
| 6,7-dibromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one |
| (+/-)-Longamide |
| CHEMBL463949 |
| SCHEMBL14431442 |
| AKOS026728346 |
| EN300-134296 |
![2D Structure of 6,7-dibromo-4-hydroxy-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/67-dibromo-4-hydroxy-1h2h3h4h-pyrrolo12-apyrazin-1-one.jpg "2D Structure of 6,7-dibromo-4-hydroxy-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.6627 | 66.27% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4916 | 49.16% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9635 | 96.35% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9240 | 92.40% |
| P-glycoprotein inhibitior | - | 0.9612 | 96.12% |
| P-glycoprotein substrate | - | 0.9214 | 92.14% |
| CYP3A4 substrate | - | 0.6296 | 62.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8897 | 88.97% |
| CYP3A4 inhibition | - | 0.9694 | 96.94% |
| CYP2C9 inhibition | - | 0.8433 | 84.33% |
| CYP2C19 inhibition | - | 0.8434 | 84.34% |
| CYP2D6 inhibition | - | 0.8975 | 89.75% |
| CYP1A2 inhibition | + | 0.5895 | 58.95% |
| CYP2C8 inhibition | - | 0.9769 | 97.69% |
| CYP inhibitory promiscuity | - | 0.8276 | 82.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8143 | 81.43% |
| Carcinogenicity (trinary) | Non-required | 0.6798 | 67.98% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | + | 0.8985 | 89.85% |
| Skin irritation | - | 0.7769 | 77.69% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7170 | 71.70% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6337 | 63.37% |
| skin sensitisation | - | 0.8754 | 87.54% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8207 | 82.07% |
| Acute Oral Toxicity (c) | III | 0.5829 | 58.29% |
| Estrogen receptor binding | - | 0.6716 | 67.16% |
| Androgen receptor binding | - | 0.8249 | 82.49% |
| Thyroid receptor binding | + | 0.5671 | 56.71% |
| Glucocorticoid receptor binding | - | 0.7376 | 73.76% |
| Aromatase binding | - | 0.7893 | 78.93% |
| PPAR gamma | - | 0.5306 | 53.06% |
| Honey bee toxicity | - | 0.9249 | 92.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.8931 | 89.31% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.28% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.94% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.88% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.68% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.80% | 93.99% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.69% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.61% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.97% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.43% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.14% | 99.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.82% | 89.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.73% | 94.75% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.11% | 95.92% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.56% | 83.82% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.69% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.60% | 94.00% |
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 | 10902963 |
| LOTUS | LTS0128787 |
| wikiData | Q105186035 |