methyl 2-[[2-amino-4-[3-[(4,5-dibromo-1-methylpyrrole-2-carbonyl)amino]propyl]-5-oxo-1H-imidazol-4-yl]amino]ethanesulfonate
| Internal ID | 14afa1b9-5767-41fd-a565-45d8ed39748b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | methyl 2-[[2-amino-4-[3-[(4,5-dibromo-1-methylpyrrole-2-carbonyl)amino]propyl]-5-oxo-1H-imidazol-4-yl]amino]ethanesulfonate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22Br2N6O5S/c1-23-10(8-9(16)11(23)17)12(24)19-5-3-4-15(13(25)21-14(18)22-15)20-6-7-29(26,27)28-2/h8,20H,3-7H2,1-2H3,(H,19,24)(H3,18,21,22,25) |
| InChI Key | QPJLBSMMWGBEJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22Br2N6O5S |
| Molecular Weight | 558.20 g/mol |
| Exact Mass | 557.97186 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.23 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of methyl 2-[[2-amino-4-[3-[(4,5-dibromo-1-methylpyrrole-2-carbonyl)amino]propyl]-5-oxo-1H-imidazol-4-yl]amino]ethanesulfonate](https://plantaedb.com/storage/docs/compounds/2023/11/7a99d720-8511-11ee-bb0b-d9380d91fd66.jpg "2D Structure of methyl 2-[[2-amino-4-[3-[(4,5-dibromo-1-methylpyrrole-2-carbonyl)amino]propyl]-5-oxo-1H-imidazol-4-yl]amino]ethanesulfonate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8456 | 84.56% |
| Caco-2 | - | 0.8300 | 83.00% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4016 | 40.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8990 | 89.90% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.5613 | 56.13% |
| P-glycoprotein inhibitior | - | 0.5853 | 58.53% |
| P-glycoprotein substrate | + | 0.8107 | 81.07% |
| CYP3A4 substrate | + | 0.6241 | 62.41% |
| CYP2C9 substrate | - | 0.7869 | 78.69% |
| CYP2D6 substrate | - | 0.8566 | 85.66% |
| CYP3A4 inhibition | - | 0.8972 | 89.72% |
| CYP2C9 inhibition | - | 0.7242 | 72.42% |
| CYP2C19 inhibition | - | 0.6894 | 68.94% |
| CYP2D6 inhibition | - | 0.8332 | 83.32% |
| CYP1A2 inhibition | - | 0.7253 | 72.53% |
| CYP2C8 inhibition | - | 0.6028 | 60.28% |
| CYP inhibitory promiscuity | - | 0.9516 | 95.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Non-required | 0.5808 | 58.08% |
| Eye corrosion | - | 0.9760 | 97.60% |
| Eye irritation | - | 0.9749 | 97.49% |
| Skin irritation | - | 0.7546 | 75.46% |
| Skin corrosion | - | 0.9097 | 90.97% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7862 | 78.62% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6561 | 65.61% |
| skin sensitisation | - | 0.8194 | 81.94% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8430 | 84.30% |
| Acute Oral Toxicity (c) | III | 0.5631 | 56.31% |
| Estrogen receptor binding | + | 0.6186 | 61.86% |
| Androgen receptor binding | + | 0.6146 | 61.46% |
| Thyroid receptor binding | + | 0.7148 | 71.48% |
| Glucocorticoid receptor binding | + | 0.5446 | 54.46% |
| Aromatase binding | + | 0.5954 | 59.54% |
| PPAR gamma | + | 0.5246 | 52.46% |
| Honey bee toxicity | - | 0.7924 | 79.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8889 | 88.89% |
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 | 99.28% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.61% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.08% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.11% | 98.59% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 93.60% | 96.76% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.68% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.03% | 94.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.86% | 95.17% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 88.85% | 98.44% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.34% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.80% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.55% | 91.11% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.77% | 94.66% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.66% | 96.90% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.36% | 94.42% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 85.22% | 95.52% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.71% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.53% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.89% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.48% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.94% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23427764 |
| LOTUS | LTS0188526 |
| wikiData | Q105225422 |