N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide
| Internal ID | 8c536ad3-2d76-4f30-805a-d26622cc283c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | N-[3-(2-amino-5-oxo-1H-imidazol-4-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) |
| InChI Key | PCZQPMTVYGOGDF-UHFFFAOYSA-N |
| Popularity | 3 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-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-3-2-amino-5-oxo-1h-imidazol-4-ylidenepropyl-4-bromo-1h-pyrrole-2-carboxamide.jpg "2D Structure of N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | - | 0.7411 | 74.11% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4626 | 46.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9252 | 92.52% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.6009 | 60.09% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7599 | 75.99% |
| P-glycoprotein inhibitior | - | 0.9432 | 94.32% |
| P-glycoprotein substrate | + | 0.5473 | 54.73% |
| CYP3A4 substrate | - | 0.5098 | 50.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8438 | 84.38% |
| CYP3A4 inhibition | - | 0.6147 | 61.47% |
| CYP2C9 inhibition | - | 0.7463 | 74.63% |
| CYP2C19 inhibition | - | 0.7095 | 70.95% |
| CYP2D6 inhibition | - | 0.8681 | 86.81% |
| CYP1A2 inhibition | - | 0.5871 | 58.71% |
| CYP2C8 inhibition | - | 0.8378 | 83.78% |
| CYP inhibitory promiscuity | - | 0.8591 | 85.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7822 | 78.22% |
| Carcinogenicity (trinary) | Non-required | 0.5221 | 52.21% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.9807 | 98.07% |
| Skin irritation | - | 0.7658 | 76.58% |
| Skin corrosion | - | 0.9108 | 91.08% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4638 | 46.38% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8331 | 83.31% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7904 | 79.04% |
| Acute Oral Toxicity (c) | III | 0.5660 | 56.60% |
| Estrogen receptor binding | + | 0.6487 | 64.87% |
| Androgen receptor binding | - | 0.6114 | 61.14% |
| Thyroid receptor binding | - | 0.5548 | 55.48% |
| Glucocorticoid receptor binding | - | 0.5311 | 53.11% |
| Aromatase binding | + | 0.6149 | 61.49% |
| PPAR gamma | + | 0.6915 | 69.15% |
| Honey bee toxicity | - | 0.8886 | 88.86% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.7307 | 73.07% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.65% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.10% | 94.45% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 92.94% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.85% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.93% | 85.30% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 88.83% | 89.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.43% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.74% | 90.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.53% | 92.88% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.64% | 89.67% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.07% | 80.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.43% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.22% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.91% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.85% | 83.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.47% | 96.90% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.37% | 80.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.25% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.13% | 94.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.79% | 80.96% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.74% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162996635 |
| LOTUS | LTS0249912 |
| wikiData | Q105206247 |