N-[(6a-hydroxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide
| Internal ID | 126de297-1e19-4f76-92d0-bdcf6c8598e0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | N-[(6a-hydroxy-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/C11H13BrN4O4/c12-5-1-7(13-3-5)8(17)14-4-6-2-11(19)9(20-6)15-10(18)16-11/h1,3,6,9,13,19H,2,4H2,(H,14,17)(H2,15,16,18) |
| InChI Key | YLLFBOZQQVYTKE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H13BrN4O4 |
| Molecular Weight | 345.15 g/mol |
| Exact Mass | 344.01202 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of N-[(6a-hydroxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/b03f6630-87ce-11ee-89e0-238c174dbbf5.jpg "2D Structure of N-[(6a-hydroxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9145 | 91.45% |
| Caco-2 | - | 0.6887 | 68.87% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Nucleus | 0.3170 | 31.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7341 | 73.41% |
| P-glycoprotein inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein substrate | - | 0.5196 | 51.96% |
| CYP3A4 substrate | + | 0.5390 | 53.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | - | 0.9169 | 91.69% |
| CYP2C9 inhibition | - | 0.8370 | 83.70% |
| CYP2C19 inhibition | - | 0.7866 | 78.66% |
| CYP2D6 inhibition | - | 0.8937 | 89.37% |
| CYP1A2 inhibition | - | 0.7532 | 75.32% |
| CYP2C8 inhibition | - | 0.8625 | 86.25% |
| CYP inhibitory promiscuity | - | 0.8881 | 88.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8122 | 81.22% |
| Carcinogenicity (trinary) | Non-required | 0.5424 | 54.24% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9866 | 98.66% |
| Skin irritation | - | 0.7625 | 76.25% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3998 | 39.98% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6074 | 60.74% |
| skin sensitisation | - | 0.8408 | 84.08% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8188 | 81.88% |
| Acute Oral Toxicity (c) | III | 0.5909 | 59.09% |
| Estrogen receptor binding | - | 0.5422 | 54.22% |
| Androgen receptor binding | - | 0.5960 | 59.60% |
| Thyroid receptor binding | + | 0.6195 | 61.95% |
| Glucocorticoid receptor binding | - | 0.5786 | 57.86% |
| Aromatase binding | - | 0.5508 | 55.08% |
| PPAR gamma | + | 0.7389 | 73.89% |
| Honey bee toxicity | - | 0.8432 | 84.32% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.9345 | 93.45% |
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 | 98.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.00% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.23% | 96.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.70% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.70% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.53% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.88% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.90% | 96.77% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 85.19% | 95.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.86% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.72% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.22% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.20% | 89.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.80% | 96.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.00% | 94.01% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.96% | 83.10% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.17% | 89.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.16% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.77% | 89.34% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.37% | 80.00% |
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compound!
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| PubChem | 72820801 |
| LOTUS | LTS0209288 |
| wikiData | Q105350177 |