Info
| ID | 5853 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 4} |
| Abbreviation | Ir1 |
| SMILES | Cc1ccnc(-c2cc(C(=O)OCCOCCOCCOCCO)ccn2)c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
TUCAN
C42H42IrN4O6/(1-80)(2-52)(3-55)(4-69)(5-62)(6-47)(7-70)(8-46)(9-48)(10-51)(11-56)(12-57)(13-54)(14-77)(15-76)(16-76)(17-82)(18-82)(19-79)(20-79)(21-63)(22-71)(23-58)(24-43)(25-43)(26-43)(27-77)(28-78)(29-83)(30-81)(31-49)(32-68)(33-53)(34-80)(35-78)(36-83)(37-81)(38-59)(39-50)(40-60)(41-61)(42-90)(43-65)(44-55)(44-64)(45-62)(45-67)(46-48)(46-69)(47-52)(47-54)(48-51)(49-50)(49-70)(50-57)(51-72)(52-64)(53-56)(53-61)(54-55)(56-67)(57-73)(58-65)(58-71)(59-65)(59-75)(60-66)(60-68)(61-62)(63-66)(63-74)(64-72)(66-84)(67-73)(68-85)(69-86)(70-87)(71-88)(72-86)(73-87)(74-75)(74-85)(75-88)(76-77)(76-92)(77-94)(78-80)(78-91)(79-82)(79-93)(80-94)(81-83)(81-90)(82-92)(83-91)(84-89)(84-93)(85-95)(86-95)(87-95)(88-95)
Measurements (6)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A2780 | 0.82 | — | 10.1021/acs.jmedchem.3c00336 | 2023 |
| A2780cisR | 1.2 | — | 10.1021/acs.jmedchem.3c00336 | 2023 |
| PC-3 | 1.9 | — | 10.1021/acs.jmedchem.3c00336 | 2023 |
| MCF-7 | 2.7 | — | 10.1021/acs.jmedchem.3c00336 | 2023 |
| A549 | 3.8 | — | 10.1021/acs.jmedchem.3c00336 | 2023 |
| HEK293 | 5.1 | — | 10.1021/acs.jmedchem.3c00336 | 2023 |
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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