Info
| ID | 5833 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 7} |
| Abbreviation | NA-Ir |
| SMILES | Cc1ccnc(-c2cc(COC(=O)CCN3C(=O)c4cccc5c([N-][N+]#N)ccc(c45)C3=O)ccn2)c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
TUCAN
C49H36IrN8O4/(1-40)(2-49)(3-42)(4-72)(5-73)(6-45)(7-57)(8-44)(9-58)(10-62)(11-63)(12-52)(13-43)(14-53)(15-41)(16-60)(17-74)(18-46)(19-37)(20-51)(21-61)(22-82)(23-55)(24-76)(25-54)(26-48)(27-47)(28-37)(29-37)(30-75)(31-82)(32-76)(33-63)(34-56)(35-50)(36-59)(37-66)(38-58)(38-64)(39-59)(39-65)(40-66)(40-81)(41-42)(41-58)(42-43)(43-64)(44-49)(44-77)(45-49)(45-72)(46-47)(46-50)(47-59)(48-60)(48-78)(50-65)(51-66)(51-75)(52-55)(52-62)(53-56)(53-79)(54-67)(54-74)(55-69)(56-71)(57-60)(57-73)(61-67)(61-80)(62-68)(63-76)(63-85)(64-77)(65-78)(67-82)(68-70)(68-79)(69-70)(69-84)(70-71)(71-83)(72-90)(73-91)(74-86)(75-92)(76-87)(77-90)(78-91)(79-93)(80-81)(80-86)(81-92)(82-97)(83-87)(83-94)(84-87)(84-96)(85-95)(85-97)(88-89)(89-93)(90-98)(91-98)(92-98)(93-98)(97-98)
Measurements (6)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| HeLa | 6 | 1.4 | 10.1021/acs.jmedchem.4c01065 | 2024 |
| 143B | 7.3 | 1.6 | 10.1021/acs.jmedchem.4c01065 | 2024 |
| A375 | 8.4 | 1.7 | 10.1021/acs.jmedchem.4c01065 | 2024 |
| HepG2 | 9.5 | 2.4 | 10.1021/acs.jmedchem.4c01065 | 2024 |
| BMSC | 13 | 5 | 10.1021/acs.jmedchem.4c01065 | 2024 |
| EA.hy926 | 14 | 5.3 | 10.1021/acs.jmedchem.4c01065 | 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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