Info
| ID | 5949 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 6} |
| Abbreviation | 3a |
| SMILES | Brc1cc2c(cc1-c1nc3c4cccnc4c4ncccc4c3[nH]1)OCO2.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
TUCAN
C42H27BrIrN6O2/(1-55)(2-34)(3-31)(4-35)(5-56)(6-48)(7-47)(8-33)(9-36)(10-30)(11-32)(12-45)(13-42)(14-57)(15-41)(16-37)(17-68)(18-38)(19-43)(20-49)(21-40)(22-58)(23-39)(24-68)(25-44)(26-46)(27-71)(28-36)(28-50)(29-37)(29-52)(30-31)(30-32)(31-59)(32-55)(33-35)(33-36)(34-35)(34-50)(37-46)(38-44)(38-56)(39-41)(39-57)(40-42)(40-51)(41-54)(42-58)(43-46)(43-48)(44-47)(45-53)(45-67)(47-60)(48-52)(49-66)(49-69)(50-59)(51-61)(51-62)(52-60)(53-65)(53-69)(54-63)(54-64)(55-72)(56-74)(57-70)(58-73)(59-72)(60-74)(61-64)(61-73)(62-63)(62-75)(63-71)(64-70)(65-71)(65-75)(66-67)(66-76)(67-77)(68-76)(68-77)(69-78)(72-79)(73-79)(74-79)(75-79)(76-79)(77-79)
Measurements (6)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A549 | 4 | 0.7 | 10.1016/j.jinorgbio.2024.11265... | 2024 |
| HepG2 | 9.3 | 2.8 | 10.1016/j.jinorgbio.2024.11265... | 2024 |
| NIH-3T3 | 16 | 7.3 | 10.1016/j.jinorgbio.2024.11265... | 2024 |
| HuH-7 | 17 | 8.8 | 10.1016/j.jinorgbio.2024.11265... | 2024 |
| BEL-7402 | 17 | 6.4 | 10.1016/j.jinorgbio.2024.11265... | 2024 |
| HeLa | 19 | 20 | 10.1016/j.jinorgbio.2024.11265... | 2024 |
🧬 Cell Death Types (4)
Apoptosis
high
«The complexes open mitochondrial permeability transition pore (MPTP) channel and cause the decrease of membrane potential, release of cytochrome C, activation of caspase 3, and finally lead to apoptos...»
Autophagy
high
«3a and 3b cause autophagy»
Ferroptosis
high
«increase the lipid peroxidation and lead to ferroptosis»
Immunogenic Cell Death
high
«3a and 3b increase the expression of calreticulin (CRT), high mobility group box 1 (HMGB1), heat shock protein 70 (HSP70), thereby inducing immunogenic cell death.»
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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