12-bromo-4-(1H-imidazol-5-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
| Internal ID | 664aa6ae-205b-4cfa-b47d-2a4529a5d821 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 12-bromo-4-(1H-imidazol-5-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione |
| SMILES (Canonical) | CC(C)(C=C)C12CC3C(=O)NC(C(=O)N3C1NC4=C2C=C(C=C4)Br)CC5=CN=CN5 |
| SMILES (Isomeric) | CC(C)(C=C)C12CC3C(=O)NC(C(=O)N3C1NC4=C2C=C(C=C4)Br)CC5=CN=CN5 |
| InChI | InChI=1S/C22H24BrN5O2/c1-4-21(2,3)22-9-17-18(29)26-16(8-13-10-24-11-25-13)19(30)28(17)20(22)27-15-6-5-12(23)7-14(15)22/h4-7,10-11,16-17,20,27H,1,8-9H2,2-3H3,(H,24,25)(H,26,29) |
| InChI Key | GXPQEDBRIAXLLL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24BrN5O2 |
| Molecular Weight | 470.40 g/mol |
| Exact Mass | 469.11134 g/mol |
| Topological Polar Surface Area (TPSA) | 90.10 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of 12-bromo-4-(1H-imidazol-5-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b844b040-84c1-11ee-9d33-092aa8667ae2.jpg "2D Structure of 12-bromo-4-(1H-imidazol-5-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.58% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.68% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.65% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.78% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.30% | 91.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.96% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.67% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.17% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.75% | 95.89% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.40% | 91.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.24% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.90% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.67% | 93.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.44% | 92.88% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 86.27% | 89.92% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.92% | 96.90% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.78% | 92.97% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.67% | 88.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.09% | 91.03% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.49% | 96.39% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.85% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.63% | 97.64% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.17% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.98% | 94.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.85% | 95.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.78% | 90.24% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.68% | 91.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.26% | 98.59% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.16% | 85.49% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.32% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063432 |
| LOTUS | LTS0225459 |
| wikiData | Q104167577 |