4-Bromo-1H-pyrrole-2-carboxylic acid (6a-methoxy-2-oxo-hexahydro-furo[2,3-d]imidazol-5-ylmethyl)-amide
| Internal ID | b7d9d96b-2e51-470c-add6-e2138e59cba9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | N-[[(3aS,5S,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15BrN4O4/c1-20-12-3-7(21-10(12)16-11(19)17-12)5-15-9(18)8-2-6(13)4-14-8/h2,4,7,10,14H,3,5H2,1H3,(H,15,18)(H2,16,17,19)/t7-,10-,12-/m0/s1 |
| InChI Key | WRJYHSZMHSXLMX-JWYUURKGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H15BrN4O4 |
| Molecular Weight | 359.18 g/mol |
| Exact Mass | 358.02767 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 4-Bromo-1H-pyrrole-2-carboxylic acid (6a-methoxy-2-oxo-hexahydro-furo[2,3-d]imidazol-5-ylmethyl) -amide |
| NSC723326 |
| NSC-723326 |
![2D Structure of 4-Bromo-1H-pyrrole-2-carboxylic acid (6a-methoxy-2-oxo-hexahydro-furo[2,3-d]imidazol-5-ylmethyl)-amide](https://plantaedb.com/storage/docs/compounds/2023/11/d6670e10-862e-11ee-a588-f9081a85f6e3.jpg "2D Structure of 4-Bromo-1H-pyrrole-2-carboxylic acid (6a-methoxy-2-oxo-hexahydro-furo[2,3-d]imidazol-5-ylmethyl)-amide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9752 | 97.52% |
| Caco-2 | - | 0.5879 | 58.79% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4513 | 45.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9060 | 90.60% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6567 | 65.67% |
| P-glycoprotein inhibitior | - | 0.8740 | 87.40% |
| P-glycoprotein substrate | + | 0.5493 | 54.93% |
| CYP3A4 substrate | + | 0.5931 | 59.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | - | 0.8240 | 82.40% |
| CYP2C9 inhibition | - | 0.7610 | 76.10% |
| CYP2C19 inhibition | - | 0.7172 | 71.72% |
| CYP2D6 inhibition | - | 0.8898 | 88.98% |
| CYP1A2 inhibition | - | 0.6848 | 68.48% |
| CYP2C8 inhibition | - | 0.7840 | 78.40% |
| CYP inhibitory promiscuity | - | 0.7267 | 72.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8132 | 81.32% |
| Carcinogenicity (trinary) | Non-required | 0.5556 | 55.56% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.9876 | 98.76% |
| Skin irritation | - | 0.7715 | 77.15% |
| Skin corrosion | - | 0.9249 | 92.49% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7282 | 72.82% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.8527 | 85.27% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7211 | 72.11% |
| Acute Oral Toxicity (c) | III | 0.6165 | 61.65% |
| Estrogen receptor binding | - | 0.4785 | 47.85% |
| Androgen receptor binding | - | 0.4829 | 48.29% |
| Thyroid receptor binding | + | 0.6527 | 65.27% |
| Glucocorticoid receptor binding | - | 0.6461 | 64.61% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5742 | 57.42% |
| Honey bee toxicity | - | 0.7863 | 78.63% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8600 | 86.00% |
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 | 98.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.36% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.02% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.77% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.60% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.13% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.63% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.53% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.09% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.42% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.84% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.78% | 99.23% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.65% | 94.01% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 405751 |
| LOTUS | LTS0054355 |
| wikiData | Q105311349 |