(1S,14S)-19-bromo-11-hydroxy-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7(22),8,10,19-hexaen-18-one
| Internal ID | 985ee1c0-e5b1-4d3e-b74a-3a3d448a6ed8 |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | (1S,14S)-19-bromo-11-hydroxy-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7(22),8,10,19-hexaen-18-one |
| SMILES (Canonical) | C1CN=C2C3=C1C=NC3=C(C4=C2C56CC(N4)SC5CC(=O)C(=C6)Br)O |
| SMILES (Isomeric) | C1CN=C2C3=C1C=NC3=C(C4=C2[C@@]56C[C@@H](N4)SC5CC(=O)C(=C6)Br)O |
| InChI | InChI=1S/C18H14BrN3O2S/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/h4,6,10-11,22,24H,1-3,5H2/t10?,11-,18-/m0/s1 |
| InChI Key | XJZVECLAJOTPHE-PZTXTRHNSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H14BrN3O2S |
| Molecular Weight | 416.30 g/mol |
| Exact Mass | 414.99901 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (1S,14S)-19-bromo-11-hydroxy-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7(22),8,10,19-hexaen-18-one](https://plantaedb.com/storage/docs/compounds/2023/11/7cf29a00-8581-11ee-85a7-150a3818422a.jpg "2D Structure of (1S,14S)-19-bromo-11-hydroxy-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7(22),8,10,19-hexaen-18-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.16% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.81% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.97% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.01% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.85% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.60% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.45% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.94% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.00% | 92.94% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.63% | 85.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.50% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.12% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.90% | 94.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.49% | 85.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.42% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.67% | 93.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.61% | 95.00% |
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 | 135870905 |
| LOTUS | LTS0067511 |
| wikiData | Q104400666 |