Info
| ID | 5846 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 0 |
| Donor atoms | {"N": 5, "S": 1} |
| Abbreviation | Ir2 |
| SMILES | CN(C)C([S-])=NN=Cc1c(O)ccc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
TUCAN
C36H30IrN5OS/(1-41)(2-47)(3-60)(4-34)(5-44)(6-36)(7-49)(8-61)(9-62)(10-58)(11-58)(12-58)(13-59)(14-59)(15-40)(16-45)(17-59)(18-46)(19-42)(20-43)(21-33)(22-38)(23-39)(24-52)(25-51)(26-48)(27-50)(28-35)(29-37)(30-72)(31-47)(31-53)(32-48)(32-55)(33-35)(33-53)(34-36)(34-44)(35-41)(36-60)(37-38)(37-42)(38-55)(39-40)(39-65)(40-56)(41-47)(42-48)(43-49)(43-50)(44-63)(45-52)(45-56)(46-51)(46-52)(49-61)(50-64)(51-54)(53-63)(54-56)(54-57)(55-64)(57-62)(57-65)(58-67)(59-67)(60-68)(61-69)(62-71)(63-68)(64-69)(65-72)(66-67)(66-70)(66-73)(68-74)(69-74)(70-71)(70-74)(71-74)(72-74)
Measurements (10)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| BEL-7402 | 0.77 | — | 10.1021/acs.jmedchem.3c02227 | 2024 |
| LoVo | 0.82 | — | 10.1021/acs.jmedchem.3c02227 | 2024 |
| BEL-7402cisR | 0.82 | — | 10.1021/acs.jmedchem.3c02227 | 2024 |
| A375 | 0.88 | — | 10.1021/acs.jmedchem.3c02227 | 2024 |
| A375 | 4.2 | — | 10.1021/acs.jmedchem.3c02227 | 2024 |
| BEL-7402 | 4.4 | — | 10.1021/acs.jmedchem.3c02227 | 2024 |
| BEL-7402cisR | 4.9 | — | 10.1021/acs.jmedchem.3c02227 | 2024 |
| LoVo | 5.1 | — | 10.1021/acs.jmedchem.3c02227 | 2024 |
| HK-2 | 13 | — | 10.1021/acs.jmedchem.3c02227 | 2024 |
| HK-2 | 27 | — | 10.1021/acs.jmedchem.3c02227 | 2024 |
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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