Info
| ID | 5039 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 6} |
| Abbreviation | Ir4 |
| SMILES | [c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1.c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1 |
TUCAN
C36H22IrN6S2/(1-26)(2-33)(3-27)(4-45)(5-32)(6-25)(7-36)(8-38)(9-29)(10-44)(11-31)(12-55)(13-34)(14-56)(15-43)(16-37)(17-28)(18-40)(19-30)(20-35)(21-39)(22-46)(23-30)(23-57)(24-39)(24-58)(25-29)(25-50)(26-38)(26-51)(27-29)(27-43)(28-33)(28-48)(30-55)(31-32)(31-40)(32-46)(33-38)(34-36)(34-45)(35-37)(35-42)(36-41)(37-44)(39-56)(40-54)(41-52)(41-53)(42-47)(42-49)(43-61)(44-63)(45-60)(46-64)(47-52)(47-62)(48-51)(48-62)(49-53)(49-63)(50-57)(50-61)(51-59)(52-59)(53-60)(54-58)(54-64)(55-65)(56-66)(57-65)(58-66)(61-67)(62-67)(63-67)(64-67)(65-67)(66-67)
Measurements (6)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| HeLa | 0.1 | — | 10.1021/acs.jmedchem.8b01704 | 2019 |
| A549 | 0.25 | — | 10.1021/acs.jmedchem.8b01704 | 2019 |
| A549cisR | 0.39 | — | 10.1021/acs.jmedchem.8b01704 | 2019 |
| PC-3 | 0.72 | — | 10.1021/acs.jmedchem.8b01704 | 2019 |
| HepG2 | 1.1 | — | 10.1021/acs.jmedchem.8b01704 | 2019 |
| HLF | 5.6 | — | 10.1021/acs.jmedchem.8b01704 | 2019 |
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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