N-[[(1R,2S,3S,4R)-3-(2-amino-1H-imidazol-5-yl)-2-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
| Internal ID | 1941aa37-e7fe-45e3-a40d-23f4e548dd87 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | N-[[(1R,2S,3S,4R)-3-(2-amino-1H-imidazol-5-yl)-2-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | C1=C(NC=C1Br)C(=O)NCC2C(C(C2C3C(=O)NC(=N3)N)C4=CN=C(N4)N)CNC(=O)C5=CC(=CN5)Br |
| SMILES (Isomeric) | C1=C(NC=C1Br)C(=O)NC[C@@H]2[C@H]([C@@H]([C@H]2C3C(=O)NC(=N3)N)C4=CN=C(N4)N)CNC(=O)C5=CC(=CN5)Br |
| InChI | InChI=1S/C22H24Br2N10O3/c23-8-1-12(27-3-8)18(35)29-5-10-11(6-30-19(36)13-2-9(24)4-28-13)16(17-20(37)34-22(26)33-17)15(10)14-7-31-21(25)32-14/h1-4,7,10-11,15-17,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,32)(H3,26,33,34,37)/t10-,11-,15-,16+,17?/m1/s1 |
| InChI Key | BCDVBQKLSBGFBQ-BBOHWHHJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H24Br2N10O3 |
| Molecular Weight | 636.30 g/mol |
| Exact Mass | 636.03791 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of N-[[(1R,2S,3S,4R)-3-(2-amino-1H-imidazol-5-yl)-2-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/c97a33e0-85f3-11ee-a7ec-b3193d4ef412.jpg "2D Structure of N-[[(1R,2S,3S,4R)-3-(2-amino-1H-imidazol-5-yl)-2-(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.30% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.77% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.04% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.59% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.73% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.54% | 98.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.64% | 89.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.54% | 83.82% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 87.19% | 93.24% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.05% | 83.10% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.90% | 85.30% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.81% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.69% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.64% | 90.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.27% | 83.57% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.06% | 94.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.83% | 91.38% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 85.29% | 95.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.00% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.47% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.47% | 96.90% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.00% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.67% | 97.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.64% | 94.42% |
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 | 81.44% | 97.03% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.12% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.83% | 90.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.66% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10484218 |
| LOTUS | LTS0026896 |
| wikiData | Q104397148 |