Info
| ID | 6250 |
| Metal | Re |
| Oxidation state | 1 |
| Charge | 0 |
| Donor atoms | {"N": 4, "O": 3} |
| Abbreviation | 4a |
| SMILES | COc1ccc2c(c1)c(CC(=O)NCCCn1[c-][n+](-c3ccccn3)cc1)c(C)n2C(=O)c1ccc(Cl)cc1.[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+] |
TUCAN
C33H28ClN5O6Re/(1-37)(2-47)(3-41)(4-57)(5-38)(6-57)(7-46)(8-29)(9-57)(10-49)(11-29)(12-41)(13-30)(14-48)(15-40)(16-31)(17-40)(18-34)(19-49)(20-33)(21-45)(22-39)(23-29)(24-35)(25-36)(26-48)(27-32)(28-62)(29-50)(30-31)(30-42)(31-61)(32-33)(32-42)(33-61)(34-44)(34-58)(35-36)(35-37)(36-53)(37-47)(38-39)(38-58)(39-51)(40-43)(40-60)(41-48)(41-49)(42-59)(43-44)(43-50)(44-51)(45-46)(45-64)(46-65)(47-66)(48-64)(49-62)(50-63)(51-63)(52-64)(52-65)(53-65)(53-66)(54-67)(55-69)(56-71)(57-72)(58-72)(59-63)(59-68)(60-62)(60-70)(61-73)(66-74)(72-74)
Measurements (4)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| HPAF-II | 4.8 | — | 10.1002/chem.201701208 | 2017 |
| CFPAC | 5.4 | — | 10.1002/chem.201701208 | 2017 |
| HEK293T | 8.6 | — | 10.1002/chem.201701208 | 2017 |
| AsPC-1 | 9.4 | — | 10.1002/chem.201701208 | 2017 |
🧬 Cell Death Types (1)
Apoptosis
high
«compound 4a induced cell apoptosis as confirmed using a different assay (Caspase-Glo® 3/7 Assay System)»
Source-assisted 2D generator
Builds the drawing from source ligand graphs and explicit donor metadata, then uses Metal2D only for layout. Publication output uses black bonds without arrows or colour highlighting; validated octahedral enantiomers are encoded directly with solid and hashed wedge bonds.
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