2-(6,7-dibromo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl)acetic acid
| Internal ID | 79e322c8-b423-4ad2-83cf-39025100d833 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | 2-(6,7-dibromo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8Br2N2O3/c10-5-2-6-9(16)12-3-4(1-7(14)15)13(6)8(5)11/h2,4H,1,3H2,(H,12,16)(H,14,15) |
| InChI Key | DRDCMECERMJRNR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H8Br2N2O3 |
| Molecular Weight | 351.98 g/mol |
| Exact Mass | 351.88812 g/mol |
| Topological Polar Surface Area (TPSA) | 71.30 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| SCHEMBL5272454 |
| CHEMBL3746394 |
| 2-(6,7-Dibromo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl)acetic acid |
![2D Structure of 2-(6,7-dibromo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl)acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/longamide-b.jpg "2D Structure of 2-(6,7-dibromo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl)acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9601 | 96.01% |
| Caco-2 | - | 0.6117 | 61.17% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5529 | 55.29% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9404 | 94.04% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9148 | 91.48% |
| P-glycoprotein inhibitior | - | 0.9709 | 97.09% |
| P-glycoprotein substrate | - | 0.8137 | 81.37% |
| CYP3A4 substrate | - | 0.6435 | 64.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.9648 | 96.48% |
| CYP2C9 inhibition | - | 0.8835 | 88.35% |
| CYP2C19 inhibition | - | 0.9007 | 90.07% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | - | 0.6249 | 62.49% |
| CYP2C8 inhibition | - | 0.9363 | 93.63% |
| CYP inhibitory promiscuity | - | 0.7477 | 74.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8322 | 83.22% |
| Carcinogenicity (trinary) | Non-required | 0.6348 | 63.48% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | + | 0.6473 | 64.73% |
| Skin irritation | - | 0.7912 | 79.12% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7771 | 77.71% |
| Micronuclear | + | 0.8368 | 83.68% |
| Hepatotoxicity | + | 0.5138 | 51.38% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8736 | 87.36% |
| Acute Oral Toxicity (c) | III | 0.5852 | 58.52% |
| Estrogen receptor binding | - | 0.8159 | 81.59% |
| Androgen receptor binding | - | 0.7458 | 74.58% |
| Thyroid receptor binding | - | 0.5795 | 57.95% |
| Glucocorticoid receptor binding | - | 0.7235 | 72.35% |
| Aromatase binding | - | 0.8201 | 82.01% |
| PPAR gamma | - | 0.5661 | 56.61% |
| Honey bee toxicity | - | 0.9639 | 96.39% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.6682 | 66.82% |
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 | 97.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.98% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.67% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.53% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.27% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.50% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.29% | 94.45% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.59% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.57% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.63% | 89.00% |
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 | 10405728 |
| LOTUS | LTS0107575 |
| wikiData | Q104987338 |