5-bromo-N-(methoxymethyl)-1H-pyrrole-2-carboxamide
| Internal ID | e1d468f6-423c-419b-88f6-a533585a0c97 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | 5-bromo-N-(methoxymethyl)-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | COCNC(=O)C1=CC=C(N1)Br |
| SMILES (Isomeric) | COCNC(=O)C1=CC=C(N1)Br |
| InChI | InChI=1S/C7H9BrN2O2/c1-12-4-9-7(11)5-2-3-6(8)10-5/h2-3,10H,4H2,1H3,(H,9,11) |
| InChI Key | WZKJTKXDWQAFGC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H9BrN2O2 |
| Molecular Weight | 233.06 g/mol |
| Exact Mass | 231.98474 g/mol |
| Topological Polar Surface Area (TPSA) | 54.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.6204 | 62.04% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4634 | 46.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9475 | 94.75% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6932 | 69.32% |
| P-glycoprotein inhibitior | - | 0.9773 | 97.73% |
| P-glycoprotein substrate | - | 0.8202 | 82.02% |
| CYP3A4 substrate | - | 0.5706 | 57.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8562 | 85.62% |
| CYP3A4 inhibition | - | 0.7283 | 72.83% |
| CYP2C9 inhibition | - | 0.6780 | 67.80% |
| CYP2C19 inhibition | - | 0.5807 | 58.07% |
| CYP2D6 inhibition | - | 0.8549 | 85.49% |
| CYP1A2 inhibition | + | 0.6165 | 61.65% |
| CYP2C8 inhibition | - | 0.8912 | 89.12% |
| CYP inhibitory promiscuity | - | 0.7248 | 72.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8161 | 81.61% |
| Carcinogenicity (trinary) | Non-required | 0.5485 | 54.85% |
| Eye corrosion | - | 0.9664 | 96.64% |
| Eye irritation | + | 0.9219 | 92.19% |
| Skin irritation | - | 0.7537 | 75.37% |
| Skin corrosion | - | 0.9054 | 90.54% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7657 | 76.57% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6654 | 66.54% |
| skin sensitisation | - | 0.8435 | 84.35% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5992 | 59.92% |
| Acute Oral Toxicity (c) | III | 0.6119 | 61.19% |
| Estrogen receptor binding | - | 0.6913 | 69.13% |
| Androgen receptor binding | - | 0.8884 | 88.84% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.7402 | 74.02% |
| Aromatase binding | - | 0.8434 | 84.34% |
| PPAR gamma | - | 0.7328 | 73.28% |
| Honey bee toxicity | - | 0.9515 | 95.15% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.8300 | 83.00% |
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 | 97.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.08% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.05% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.24% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.22% | 83.82% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.20% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.86% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.39% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.15% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.23% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.12% | 94.33% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.24% | 94.01% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.06% | 89.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21775021 |
| LOTUS | LTS0204408 |
| wikiData | Q105323267 |