N-[(3Z)-3-(2-amino-4-oxo-1H-imidazol-5-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide
| Internal ID | 0215c05f-e075-47b1-9762-994183f1b093 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | N-[(3Z)-3-(2-amino-4-oxo-1H-imidazol-5-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12BrN5O2/c12-6-4-8(15-5-6)9(18)14-3-1-2-7-10(19)17-11(13)16-7/h2,4-5,15H,1,3H2,(H,14,18)(H3,13,16,17,19)/b7-2- |
| InChI Key | PCZQPMTVYGOGDF-UQCOIBPSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12BrN5O2 |
| Molecular Weight | 326.15 g/mol |
| Exact Mass | 325.01744 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[(3Z)-3-(2-amino-4-oxo-1H-imidazol-5-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-3z-3-2-amino-4-oxo-1h-imidazol-5-ylidenepropyl-4-bromo-1h-pyrrole-2-carboxamide.jpg "2D Structure of N-[(3Z)-3-(2-amino-4-oxo-1H-imidazol-5-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9762 | 97.62% |
| Caco-2 | - | 0.7926 | 79.26% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4684 | 46.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9306 | 93.06% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.6009 | 60.09% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7452 | 74.52% |
| P-glycoprotein inhibitior | - | 0.9474 | 94.74% |
| P-glycoprotein substrate | + | 0.5526 | 55.26% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8438 | 84.38% |
| CYP3A4 inhibition | - | 0.5441 | 54.41% |
| CYP2C9 inhibition | - | 0.7526 | 75.26% |
| CYP2C19 inhibition | - | 0.7190 | 71.90% |
| CYP2D6 inhibition | - | 0.8644 | 86.44% |
| CYP1A2 inhibition | - | 0.6124 | 61.24% |
| CYP2C8 inhibition | - | 0.8288 | 82.88% |
| CYP inhibitory promiscuity | - | 0.8741 | 87.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8122 | 81.22% |
| Carcinogenicity (trinary) | Non-required | 0.5292 | 52.92% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9854 | 98.54% |
| Skin irritation | - | 0.7653 | 76.53% |
| Skin corrosion | - | 0.9137 | 91.37% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5959 | 59.59% |
| skin sensitisation | - | 0.8338 | 83.38% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8059 | 80.59% |
| Acute Oral Toxicity (c) | III | 0.5662 | 56.62% |
| Estrogen receptor binding | - | 0.5097 | 50.97% |
| Androgen receptor binding | - | 0.5724 | 57.24% |
| Thyroid receptor binding | - | 0.5211 | 52.11% |
| Glucocorticoid receptor binding | - | 0.5565 | 55.65% |
| Aromatase binding | + | 0.5264 | 52.64% |
| PPAR gamma | + | 0.7218 | 72.18% |
| Honey bee toxicity | - | 0.8653 | 86.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.6999 | 69.99% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.01% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.97% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.55% | 89.34% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 91.39% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.87% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.61% | 90.00% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 86.47% | 89.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.24% | 90.17% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 84.07% | 95.52% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.04% | 98.95% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.76% | 94.01% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.30% | 94.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.10% | 80.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.71% | 83.10% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.69% | 85.30% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.67% | 89.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9973623 |
| LOTUS | LTS0225914 |
| wikiData | Q105206248 |