(1'S,4R,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,6(10),7-triene]-11'-one
| Internal ID | 708238df-8ad4-4e31-8d6e-0d3895a97b89 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | (1'S,4R,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,6(10),7-triene]-11'-one |
| SMILES (Canonical) | C1C2C(C(C3(C2C45N1C(=O)C6=C(C4NC(=N5)N)C(=CN6)Br)C(N=C(N3)N)O)Cl)CN |
| SMILES (Isomeric) | C1[C@@H]2[C@@H]([C@@H]([C@]3([C@@H]2[C@]45N1C(=O)C6=C([C@H]4NC(=N5)N)C(=CN6)Br)[C@H](N=C(N3)N)O)Cl)CN |
| InChI | InChI=1S/C17H21BrClN9O2/c18-6-2-23-8-7(6)11-17(27-14(21)24-11)9-5(3-28(17)12(8)29)4(1-20)10(19)16(9)13(30)25-15(22)26-16/h2,4-5,9-11,13,23,30H,1,3,20H2,(H3,21,24,27)(H3,22,25,26)/t4-,5+,9+,10-,11+,13+,16+,17-/m0/s1 |
| InChI Key | AGJCGTPHERGMKD-HOAXDPFBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H21BrClN9O2 |
| Molecular Weight | 498.80 g/mol |
| Exact Mass | 497.06901 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | -3.00 |
| There are no found synonyms. |
![2D Structure of (1'S,4R,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,6(10),7-triene]-11'-one](https://plantaedb.com/storage/docs/compounds/2023/11/b83d9480-8643-11ee-a340-77488e9ee1cb.jpg "2D Structure of (1'S,4R,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,6(10),7-triene]-11'-one")
| 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 | 98.54% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.38% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.32% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.94% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.78% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.19% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.53% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.51% | 98.95% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 87.65% | 94.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.10% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.67% | 93.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.27% | 96.90% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.41% | 93.99% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.18% | 91.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.79% | 94.75% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.57% | 80.71% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.32% | 94.78% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.27% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.02% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10006111 |
| LOTUS | LTS0192155 |
| wikiData | Q104911807 |