Info
| ID | 5971 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 5} |
| Abbreviation | Ir-PTS-1 |
| SMILES | COc1cc(/C=C/c2ccc(OCC(=O)NCc3ccnc(-c4cc(C)ccn4)c3)cc2)cc(OC)c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
TUCAN
C52H45IrN5O4/(1-82)(2-85)(3-61)(4-74)(5-49)(6-50)(7-83)(8-66)(9-64)(10-55)(11-57)(12-93)(13-91)(14-51)(15-52)(16-65)(17-60)(18-73)(19-72)(20-92)(21-69)(22-68)(23-75)(24-92)(25-92)(26-86)(27-84)(28-46)(29-63)(30-56)(31-46)(32-91)(33-58)(34-53)(35-93)(36-86)(37-70)(38-62)(39-71)(40-54)(41-46)(42-91)(43-59)(44-67)(45-98)(46-78)(47-66)(47-76)(48-67)(48-77)(49-51)(49-82)(50-51)(50-87)(52-53)(52-57)(53-66)(54-56)(54-67)(55-60)(55-83)(56-59)(57-76)(58-60)(58-88)(59-77)(61-78)(61-85)(62-78)(62-89)(63-79)(63-94)(64-94)(64-95)(65-81)(65-90)(68-73)(68-80)(69-74)(69-80)(70-81)(70-84)(71-75)(71-80)(72-79)(72-95)(73-79)(74-96)(75-96)(76-87)(77-88)(81-86)(82-99)(83-100)(84-102)(85-101)(86-98)(87-99)(88-100)(89-90)(89-101)(90-102)(91-105)(92-106)(93-97)(93-104)(94-105)(95-106)(96-104)(97-98)(97-103)(99-107)(100-107)(101-107)(102-107)(106-107)
Measurements (3)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| 4T1 | 3.3 | — | 10.1016/j.jinorgbio.2023.11242... | 2024 |
| MCF-10A | 3.7 | — | 10.1016/j.jinorgbio.2023.11242... | 2024 |
| MCF-7 | 4.1 | — | 10.1016/j.jinorgbio.2023.11242... | 2024 |
🧬 Cell Death Types (1)
Autophagy
high
«eventually leading to autophagic 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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