(1S,14S,16R,18S)-19-bromo-18-hydroxy-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),19-pentaen-11-one
| Internal ID | 9a31c9fd-1aad-488d-a65a-da202515053b |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | (1S,14S,16R,18S)-19-bromo-18-hydroxy-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),19-pentaen-11-one |
| SMILES (Canonical) | C1CN=C2C3=C(C(=O)C4=C2C56CC(N4)SC5CC(C(=C6)Br)O)NC=C31 |
| SMILES (Isomeric) | C1CN=C2C3=C(C(=O)C4=C2[C@@]56C[C@@H](N4)S[C@@H]5C[C@@H](C(=C6)Br)O)NC=C31 |
| InChI | InChI=1S/C18H16BrN3O2S/c19-8-4-18-5-11(25-10(18)3-9(8)23)22-16-13(18)14-12-7(1-2-20-14)6-21-15(12)17(16)24/h4,6,9-11,21-23H,1-3,5H2/t9-,10+,11-,18-/m0/s1 |
| InChI Key | YVUJBORJTOZQQY-DPNGTGFASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H16BrN3O2S |
| Molecular Weight | 418.30 g/mol |
| Exact Mass | 417.01466 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (1S,14S,16R,18S)-19-bromo-18-hydroxy-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),19-pentaen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/c3855e60-85ec-11ee-8e44-af2de4f19cac.jpg "2D Structure of (1S,14S,16R,18S)-19-bromo-18-hydroxy-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),19-pentaen-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.52% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.60% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.12% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.99% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.63% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.40% | 95.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.31% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.29% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.79% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.72% | 96.21% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.42% | 93.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.94% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.22% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.24% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.64% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.40% | 93.00% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 84.93% | 83.65% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 84.01% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.43% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.08% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.49% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.13% | 96.39% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.67% | 96.67% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.45% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.38% | 96.77% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.15% | 95.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 45268804 |
| LOTUS | LTS0128313 |
| wikiData | Q105366011 |