4,5-Dibromo-N-(Methoxymethyl)-1H-Pyrrole-2-Carboxamide
| Internal ID | 71553fae-5e93-4fbb-b7e8-1258885d655d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | 4,5-dibromo-N-(methoxymethyl)-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H8Br2N2O2/c1-13-3-10-7(12)5-2-4(8)6(9)11-5/h2,11H,3H2,1H3,(H,10,12) |
| InChI Key | WUUXEVGYTLVDBQ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C7H8Br2N2O2 |
| Molecular Weight | 311.96 g/mol |
| Exact Mass | 311.89320 g/mol |
| Topological Polar Surface Area (TPSA) | 54.10 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL465189 |
| 1H-pyrrole-2-carboxamide, 4,5-dibromo-N-(methoxymethyl)- |
| InChI=1/C7H8Br2N2O2/c1-13-3-10-7(12)5-2-4(8)6(9)11-5/h2,11H,3H2,1H3,(H,10,12 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | + | 0.5129 | 51.29% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5809 | 58.09% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.9273 | 92.73% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5612 | 56.12% |
| P-glycoprotein inhibitior | - | 0.9563 | 95.63% |
| P-glycoprotein substrate | - | 0.7749 | 77.49% |
| CYP3A4 substrate | - | 0.5528 | 55.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8562 | 85.62% |
| CYP3A4 inhibition | - | 0.7048 | 70.48% |
| CYP2C9 inhibition | - | 0.6510 | 65.10% |
| CYP2C19 inhibition | - | 0.5227 | 52.27% |
| CYP2D6 inhibition | - | 0.8566 | 85.66% |
| CYP1A2 inhibition | + | 0.6963 | 69.63% |
| CYP2C8 inhibition | - | 0.8501 | 85.01% |
| CYP inhibitory promiscuity | - | 0.5518 | 55.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7961 | 79.61% |
| Carcinogenicity (trinary) | Non-required | 0.5838 | 58.38% |
| Eye corrosion | - | 0.9718 | 97.18% |
| Eye irritation | + | 0.9114 | 91.14% |
| Skin irritation | - | 0.7706 | 77.06% |
| Skin corrosion | - | 0.9065 | 90.65% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7132 | 71.32% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5776 | 57.76% |
| skin sensitisation | - | 0.8371 | 83.71% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7726 | 77.26% |
| Acute Oral Toxicity (c) | III | 0.5798 | 57.98% |
| Estrogen receptor binding | + | 0.5334 | 53.34% |
| Androgen receptor binding | - | 0.7243 | 72.43% |
| Thyroid receptor binding | + | 0.6436 | 64.36% |
| Glucocorticoid receptor binding | + | 0.5908 | 59.08% |
| Aromatase binding | - | 0.7664 | 76.64% |
| PPAR gamma | + | 0.6447 | 64.47% |
| Honey bee toxicity | - | 0.9205 | 92.05% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.6973 | 69.73% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.25% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.88% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.63% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.56% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.28% | 94.73% |
| CHEMBL2568 | P06737 | Liver glycogen phosphorylase | 84.53% | 96.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.21% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.02% | 91.07% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.47% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.16% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.36% | 95.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.65% | 87.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.47% | 90.17% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.24% | 89.67% |
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 | 640317 |
| LOTUS | LTS0207824 |
| wikiData | Q105313329 |