(3S)-2'-bromo-10-methyl-5'-methylsulfanylspiro[6,10,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),9(16),11,13-pentaene-3,4'-cyclohexa-2,5-diene]-1',8-dione
| Internal ID | 289c8612-ec3c-4bda-a512-50a9f1dd431f |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | (3S)-2'-bromo-10-methyl-5'-methylsulfanylspiro[6,10,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),9(16),11,13-pentaene-3,4'-cyclohexa-2,5-diene]-1',8-dione |
| SMILES (Canonical) | CN1C=C2C=CN=C3C2=C1C(=O)C4=C3C5(CCN4)C=C(C(=O)C=C5SC)Br |
| SMILES (Isomeric) | CN1C=C2C=CN=C3C2=C1C(=O)C4=C3[C@]5(CCN4)C=C(C(=O)C=C5SC)Br |
| InChI | InChI=1S/C20H16BrN3O2S/c1-24-9-10-3-5-22-16-14(10)18(24)19(26)17-15(16)20(4-6-23-17)8-11(21)12(25)7-13(20)27-2/h3,5,7-9,23H,4,6H2,1-2H3/t20-/m1/s1 |
| InChI Key | SUNJGAGGHFRDIM-HXUWFJFHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H16BrN3O2S |
| Molecular Weight | 442.30 g/mol |
| Exact Mass | 441.01466 g/mol |
| Topological Polar Surface Area (TPSA) | 89.30 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (3S)-2'-bromo-10-methyl-5'-methylsulfanylspiro[6,10,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),9(16),11,13-pentaene-3,4'-cyclohexa-2,5-diene]-1',8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/61b18370-85eb-11ee-80ce-d5d67e0c61fd.jpg "2D Structure of (3S)-2'-bromo-10-methyl-5'-methylsulfanylspiro[6,10,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),9(16),11,13-pentaene-3,4'-cyclohexa-2,5-diene]-1',8-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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.10% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.50% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.25% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 95.41% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.21% | 98.59% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 91.29% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.76% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.64% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.62% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.82% | 94.42% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.80% | 93.10% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.50% | 95.92% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.77% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.35% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.95% | 95.56% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 85.16% | 98.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 83.76% | 91.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.63% | 88.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.54% | 90.71% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.67% | 85.30% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.78% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.44% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.38% | 97.09% |
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 | 21777408 |
| LOTUS | LTS0088839 |
| wikiData | Q105261141 |