N-[[(3aR,5S,6aS)-3a-methoxy-2-oxo-3,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
| Internal ID | 389c0355-240b-4fa3-865f-1c773532e1f2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | N-[[(3aR,5S,6aS)-3a-methoxy-2-oxo-3,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | COC12C(CC(O1)CNC(=O)C3=CC(=CN3)Br)NC(=O)N2 |
| SMILES (Isomeric) | CO[C@]12[C@H](C[C@H](O1)CNC(=O)C3=CC(=CN3)Br)NC(=O)N2 |
| InChI | InChI=1S/C12H15BrN4O4/c1-20-12-9(16-11(19)17-12)3-7(21-12)5-15-10(18)8-2-6(13)4-14-8/h2,4,7,9,14H,3,5H2,1H3,(H,15,18)(H2,16,17,19)/t7-,9-,12+/m0/s1 |
| InChI Key | NMYWRAJXOWKTDP-QOSJWCAFSA-N |
| Popularity | 1 reference 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 |
| There are no found synonyms. |
![2D Structure of N-[[(3aR,5S,6aS)-3a-methoxy-2-oxo-3,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/18e8e8a0-869a-11ee-847e-0d51c5b8743f.jpg "2D Structure of N-[[(3aR,5S,6aS)-3a-methoxy-2-oxo-3,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9547 | 95.47% |
| Caco-2 | - | 0.6097 | 60.97% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5656 | 56.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6473 | 64.73% |
| P-glycoprotein inhibitior | - | 0.8778 | 87.78% |
| P-glycoprotein substrate | + | 0.5658 | 56.58% |
| CYP3A4 substrate | + | 0.5782 | 57.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8149 | 81.49% |
| CYP3A4 inhibition | - | 0.7135 | 71.35% |
| CYP2C9 inhibition | - | 0.7292 | 72.92% |
| CYP2C19 inhibition | - | 0.6774 | 67.74% |
| CYP2D6 inhibition | - | 0.8805 | 88.05% |
| CYP1A2 inhibition | - | 0.6306 | 63.06% |
| CYP2C8 inhibition | - | 0.6237 | 62.37% |
| CYP inhibitory promiscuity | - | 0.6491 | 64.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8132 | 81.32% |
| Carcinogenicity (trinary) | Non-required | 0.5194 | 51.94% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9910 | 99.10% |
| Skin irritation | - | 0.7822 | 78.22% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7502 | 75.02% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.8521 | 85.21% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8681 | 86.81% |
| Acute Oral Toxicity (c) | III | 0.5899 | 58.99% |
| Estrogen receptor binding | + | 0.5591 | 55.91% |
| Androgen receptor binding | - | 0.5836 | 58.36% |
| Thyroid receptor binding | + | 0.6888 | 68.88% |
| Glucocorticoid receptor binding | - | 0.5991 | 59.91% |
| Aromatase binding | + | 0.5251 | 52.51% |
| PPAR gamma | + | 0.5502 | 55.02% |
| Honey bee toxicity | - | 0.7733 | 77.33% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.7239 | 72.39% |
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 | 99.26% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.61% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.22% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.09% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.35% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.98% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.80% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.51% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.96% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.15% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.90% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.13% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.21% | 93.03% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.96% | 80.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.66% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.59% | 85.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.37% | 97.28% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.31% | 94.01% |
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 | 100982104 |
| LOTUS | LTS0035948 |
| wikiData | Q105182019 |