2-[[(4S)-2-amino-4-[3-[(4,5-dibromo-1-methylpyrrole-2-carbonyl)amino]propyl]-5-oxo-1H-imidazol-4-yl]amino]ethanesulfonic acid
| Internal ID | 63d059ca-0650-44c5-a8e8-a65532c8b769 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | 2-[[(4S)-2-amino-4-[3-[(4,5-dibromo-1-methylpyrrole-2-carbonyl)amino]propyl]-5-oxo-1H-imidazol-4-yl]amino]ethanesulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20Br2N6O5S/c1-22-9(7-8(15)10(22)16)11(23)18-4-2-3-14(12(24)20-13(17)21-14)19-5-6-28(25,26)27/h7,19H,2-6H2,1H3,(H,18,23)(H,25,26,27)(H3,17,20,21,24)/t14-/m0/s1 |
| InChI Key | SHVQFZJGPQSLPO-AWEZNQCLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20Br2N6O5S |
| Molecular Weight | 544.20 g/mol |
| Exact Mass | 543.95621 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | -2.20 |
| There are no found synonyms. |
![2D Structure of 2-[[(4S)-2-amino-4-[3-[(4,5-dibromo-1-methylpyrrole-2-carbonyl)amino]propyl]-5-oxo-1H-imidazol-4-yl]amino]ethanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a8e30a40-83ae-11ee-a2c1-91f8afef55cf.jpg "2D Structure of 2-[[(4S)-2-amino-4-[3-[(4,5-dibromo-1-methylpyrrole-2-carbonyl)amino]propyl]-5-oxo-1H-imidazol-4-yl]amino]ethanesulfonic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.16% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.26% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.35% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.15% | 94.73% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 91.98% | 96.76% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.62% | 94.00% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 90.03% | 93.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.70% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.89% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.57% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.72% | 90.71% |
| CHEMBL4789 | P35218 | Carbonic anhydrase VA | 86.97% | 96.26% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.82% | 94.75% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 86.71% | 95.00% |
| CHEMBL2326 | P43166 | Carbonic anhydrase VII | 86.63% | 97.39% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.35% | 96.90% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.33% | 94.42% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.91% | 90.08% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.39% | 96.77% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.30% | 94.00% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 82.21% | 98.44% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 82.15% | 99.23% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.09% | 95.52% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.06% | 89.92% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.87% | 85.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.70% | 99.23% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.90% | 85.49% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 80.83% | 88.33% |
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compound!
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| PubChem | 162965312 |
| LOTUS | LTS0072157 |
| wikiData | Q105253230 |