Info
| ID | 5605 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 4} |
| Abbreviation | 3a |
| SMILES | CCCC(CCC)C(=O)OCc1ccnc(-c2cc(C)ccn2)c1.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1 |
TUCAN
C38H38IrN4O2S2/(1-71)(2-47)(3-39)(4-44)(5-46)(6-65)(7-45)(8-63)(9-71)(10-52)(11-54)(12-39)(13-56)(14-56)(15-57)(16-39)(17-40)(18-59)(19-59)(20-57)(21-58)(22-66)(23-64)(24-41)(25-41)(26-50)(27-73)(28-40)(29-62)(30-53)(31-51)(32-48)(33-49)(34-41)(35-74)(36-55)(37-40)(38-58)(39-56)(40-59)(41-60)(42-47)(42-75)(43-55)(43-76)(44-46)(44-67)(45-46)(45-63)(47-73)(48-61)(48-70)(49-60)(49-68)(50-54)(50-69)(51-54)(51-64)(52-60)(52-65)(53-61)(53-66)(55-74)(56-57)(57-62)(58-59)(58-62)(61-71)(62-72)(63-77)(64-78)(65-79)(66-80)(67-75)(67-77)(68-70)(68-79)(69-76)(69-78)(70-80)(71-82)(72-81)(72-82)(73-83)(74-84)(75-83)(76-84)(77-85)(78-85)(79-85)(80-85)
Measurements (5)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| HeLa | 0.64 | — | 10.1002/chem.201703157 | 2017 |
| HepG2 | 0.92 | — | 10.1002/chem.201703157 | 2017 |
| A549cisR | 1.3 | — | 10.1002/chem.201703157 | 2017 |
| A549 | 1.7 | — | 10.1002/chem.201703157 | 2017 |
| LO2 | 3.8 | — | 10.1002/chem.201703157 | 2017 |
🧬 Cell Death Types (1)
Apoptosis
high
«cell death induced by 1a-3a mainly occurs through the caspase-dependent apoptotic pathway»
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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