methyl 2-[(4R)-7-bromo-2-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]acetate
| Internal ID | 9e3899ad-0f4f-44e7-ab69-10d11ade7835 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | methyl 2-[(4R)-7-bromo-2-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]acetate |
| SMILES (Canonical) | CN1CC(N2C=C(C=C2C1=O)Br)CC(=O)OC |
| SMILES (Isomeric) | CN1C[C@H](N2C=C(C=C2C1=O)Br)CC(=O)OC |
| InChI | InChI=1S/C11H13BrN2O3/c1-13-6-8(4-10(15)17-2)14-5-7(12)3-9(14)11(13)16/h3,5,8H,4,6H2,1-2H3/t8-/m1/s1 |
| InChI Key | REOMVCKJYOXRNQ-MRVPVSSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H13BrN2O3 |
| Molecular Weight | 301.14 g/mol |
| Exact Mass | 300.01095 g/mol |
| Topological Polar Surface Area (TPSA) | 51.50 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(4R)-7-bromo-2-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-4r-7-bromo-2-methyl-1-oxo-34-dihydropyrrolo12-apyrazin-4-ylacetate.jpg "2D Structure of methyl 2-[(4R)-7-bromo-2-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | + | 0.7518 | 75.18% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6247 | 62.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9095 | 90.95% |
| P-glycoprotein inhibitior | - | 0.9672 | 96.72% |
| P-glycoprotein substrate | - | 0.6936 | 69.36% |
| CYP3A4 substrate | + | 0.5075 | 50.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.9523 | 95.23% |
| CYP2C9 inhibition | - | 0.6502 | 65.02% |
| CYP2C19 inhibition | + | 0.5853 | 58.53% |
| CYP2D6 inhibition | - | 0.8853 | 88.53% |
| CYP1A2 inhibition | + | 0.7063 | 70.63% |
| CYP2C8 inhibition | - | 0.9293 | 92.93% |
| CYP inhibitory promiscuity | + | 0.5257 | 52.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8822 | 88.22% |
| Carcinogenicity (trinary) | Non-required | 0.6440 | 64.40% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8827 | 88.27% |
| Skin irritation | - | 0.8031 | 80.31% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4622 | 46.22% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6317 | 63.17% |
| skin sensitisation | - | 0.8617 | 86.17% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7331 | 73.31% |
| Acute Oral Toxicity (c) | III | 0.6502 | 65.02% |
| Estrogen receptor binding | - | 0.5501 | 55.01% |
| Androgen receptor binding | - | 0.6026 | 60.26% |
| Thyroid receptor binding | - | 0.6487 | 64.87% |
| Glucocorticoid receptor binding | - | 0.5965 | 59.65% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.7955 | 79.55% |
| Honey bee toxicity | - | 0.9139 | 91.39% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.7694 | 76.94% |
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 | 98.64% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.61% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.58% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.57% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.38% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.88% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.49% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.79% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.61% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162891464 |
| LOTUS | LTS0157434 |
| wikiData | Q105234989 |