N-[(2R,3Z)-3-(2-amino-4-oxo-1H-imidazol-5-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide
| Internal ID | 5f79fa39-7fd6-4c01-9846-24aea6380414 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | N-[(2R,3Z)-3-(2-amino-4-oxo-1H-imidazol-5-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12BrN5O3/c12-5-1-7(14-3-5)9(19)15-4-6(18)2-8-10(20)17-11(13)16-8/h1-3,6,14,18H,4H2,(H,15,19)(H3,13,16,17,20)/b8-2-/t6-/m1/s1 |
| InChI Key | DGOLYPALKIXHIE-WNGQPZJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12BrN5O3 |
| Molecular Weight | 342.15 g/mol |
| Exact Mass | 341.01235 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[(2R,3Z)-3-(2-amino-4-oxo-1H-imidazol-5-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2r3z-3-2-amino-4-oxo-1h-imidazol-5-ylidene-2-hydroxypropyl-4-bromo-1h-pyrrole-2-carboxamide.jpg "2D Structure of N-[(2R,3Z)-3-(2-amino-4-oxo-1H-imidazol-5-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9067 | 90.67% |
| Caco-2 | - | 0.8297 | 82.97% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5493 | 54.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9222 | 92.22% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.7409 | 74.09% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7577 | 75.77% |
| P-glycoprotein inhibitior | - | 0.9544 | 95.44% |
| P-glycoprotein substrate | - | 0.5307 | 53.07% |
| CYP3A4 substrate | - | 0.5231 | 52.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8461 | 84.61% |
| CYP3A4 inhibition | - | 0.9096 | 90.96% |
| CYP2C9 inhibition | - | 0.7875 | 78.75% |
| CYP2C19 inhibition | - | 0.7785 | 77.85% |
| CYP2D6 inhibition | - | 0.8876 | 88.76% |
| CYP1A2 inhibition | - | 0.7012 | 70.12% |
| CYP2C8 inhibition | - | 0.8166 | 81.66% |
| CYP inhibitory promiscuity | - | 0.9416 | 94.16% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7161 | 71.61% |
| Carcinogenicity (trinary) | Non-required | 0.5108 | 51.08% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9822 | 98.22% |
| Skin irritation | - | 0.7646 | 76.46% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4792 | 47.92% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.8173 | 81.73% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8659 | 86.59% |
| Acute Oral Toxicity (c) | III | 0.5787 | 57.87% |
| Estrogen receptor binding | - | 0.7143 | 71.43% |
| Androgen receptor binding | - | 0.6070 | 60.70% |
| Thyroid receptor binding | + | 0.5258 | 52.58% |
| Glucocorticoid receptor binding | - | 0.5063 | 50.63% |
| Aromatase binding | - | 0.5940 | 59.40% |
| PPAR gamma | + | 0.5792 | 57.92% |
| Honey bee toxicity | - | 0.8357 | 83.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.7815 | 78.15% |
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 | 96.79% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.63% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.79% | 83.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.91% | 83.82% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 87.31% | 80.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.25% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.09% | 98.95% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 85.82% | 95.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.56% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.42% | 90.71% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 85.12% | 94.01% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.55% | 90.17% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 84.39% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.23% | 92.88% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.01% | 80.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.71% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.33% | 98.75% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.27% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10736038 |
| LOTUS | LTS0250521 |
| wikiData | Q104978945 |