(4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
| Internal ID | fb8bf950-d122-4cec-9905-a87bca1b917e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | (4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one |
| SMILES (Canonical) | C1C(N2C=C(C=C2C(=O)N1)Br)O |
| SMILES (Isomeric) | C1[C@@H](N2C=C(C=C2C(=O)N1)Br)O |
| InChI | InChI=1S/C7H7BrN2O2/c8-4-1-5-7(12)9-2-6(11)10(5)3-4/h1,3,6,11H,2H2,(H,9,12)/t6-/m0/s1 |
| InChI Key | OBNHKRQJEMDNIG-LURJTMIESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H7BrN2O2 |
| Molecular Weight | 231.05 g/mol |
| Exact Mass | 229.96909 g/mol |
| Topological Polar Surface Area (TPSA) | 54.30 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/4s-7-bromo-4-hydroxy-34-dihydro-2h-pyrrolo12-apyrazin-1-one.jpg "2D Structure of (4S)-7-bromo-4-hydroxy-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.6089 | 60.89% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4489 | 44.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9605 | 96.05% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9757 | 97.57% |
| P-glycoprotein inhibitior | - | 0.9792 | 97.92% |
| P-glycoprotein substrate | - | 0.9257 | 92.57% |
| CYP3A4 substrate | - | 0.6529 | 65.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8897 | 88.97% |
| CYP3A4 inhibition | - | 0.9693 | 96.93% |
| CYP2C9 inhibition | - | 0.8571 | 85.71% |
| CYP2C19 inhibition | - | 0.8519 | 85.19% |
| CYP2D6 inhibition | - | 0.8879 | 88.79% |
| CYP1A2 inhibition | + | 0.5818 | 58.18% |
| CYP2C8 inhibition | - | 0.9804 | 98.04% |
| CYP inhibitory promiscuity | - | 0.8709 | 87.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8043 | 80.43% |
| Carcinogenicity (trinary) | Non-required | 0.6780 | 67.80% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | + | 0.7428 | 74.28% |
| Skin irritation | - | 0.7822 | 78.22% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8034 | 80.34% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8742 | 87.42% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8374 | 83.74% |
| Acute Oral Toxicity (c) | III | 0.5935 | 59.35% |
| Estrogen receptor binding | - | 0.8998 | 89.98% |
| Androgen receptor binding | - | 0.8064 | 80.64% |
| Thyroid receptor binding | - | 0.6225 | 62.25% |
| Glucocorticoid receptor binding | - | 0.9034 | 90.34% |
| Aromatase binding | - | 0.8133 | 81.33% |
| PPAR gamma | - | 0.8029 | 80.29% |
| Honey bee toxicity | - | 0.9342 | 93.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.9310 | 93.10% |
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 | 94.91% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.91% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.78% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.96% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.51% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.50% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.04% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.02% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.86% | 90.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.08% | 90.24% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.00% | 91.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.75% | 93.03% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 81.91% | 96.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.48% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.22% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163058059 |
| LOTUS | LTS0094944 |
| wikiData | Q105189081 |