(1S,14S)-19-bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),16,19-hexaene-11,18-dione
| Internal ID | 774eb7d9-5781-484d-9d1a-4cbdb53ef986 |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | (1S,14S)-19-bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),16,19-hexaene-11,18-dione |
| SMILES (Canonical) | C1CN=C2C3=C(C(=O)C4=C2C56CC(N4)SC5=CC(=O)C(=C6)Br)NC=C31 |
| SMILES (Isomeric) | C1CN=C2C3=C(C(=O)C4=C2[C@@]56C[C@@H](N4)SC5=CC(=O)C(=C6)Br)NC=C31 |
| InChI | InChI=1S/C18H12BrN3O2S/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/h3-4,6,11,21-22H,1-2,5H2/t11-,18-/m0/s1 |
| InChI Key | SVKKMXJIWIOCJC-VOJFVSQTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H12BrN3O2S |
| Molecular Weight | 414.30 g/mol |
| Exact Mass | 412.98336 g/mol |
| Topological Polar Surface Area (TPSA) | 99.60 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (1S,14S)-19-bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),16,19-hexaene-11,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/fc4a9e90-870d-11ee-9327-91215224acb3.jpg "2D Structure of (1S,14S)-19-bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),16,19-hexaene-11,18-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.15% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.28% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.20% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.40% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.38% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.98% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.56% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.39% | 93.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.49% | 96.77% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.33% | 92.68% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.15% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.94% | 90.08% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.54% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.25% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.98% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.43% | 96.21% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.64% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.15% | 94.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.80% | 80.71% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.22% | 80.96% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.21% | 96.39% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.07% | 95.93% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.80% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.06% | 97.25% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.33% | 80.00% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 81.09% | 96.11% |
| CHEMBL240 | Q12809 | HERG | 80.65% | 89.76% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.44% | 94.78% |
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.
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| There are no matching plants. |
| PubChem | 6712097 |
| LOTUS | LTS0083945 |
| wikiData | Q105262142 |