Info
| ID | 5820 |
| Metal | Ir |
| Oxidation state | 3 |
| Charge | 1 |
| Donor atoms | {"N": 7} |
| Abbreviation | 2a |
| SMILES | C=C/[C-]=C(\C)c1nc2ccccc2[nH]1.C=C/[C-]=C(\C)c1nc2ccccc2[nH]1.CCCCn1c(-c2ccc3ccccc3n2)nc2cc(C(=O)OC)ccc21 |
TUCAN
C46H43IrN7O2/(1-46)(2-54)(3-76)(4-88)(5-70)(6-47)(7-52)(8-44)(9-58)(10-46)(11-46)(12-48)(13-53)(14-57)(15-76)(16-88)(17-70)(18-55)(19-48)(20-56)(21-69)(22-65)(23-64)(24-51)(25-71)(26-47)(27-61)(28-88)(29-71)(30-63)(31-62)(32-59)(33-60)(34-47)(35-66)(36-67)(37-44)(38-48)(39-45)(40-45)(41-68)(42-90)(43-91)(44-56)(45-69)(46-72)(47-70)(48-73)(49-56)(49-72)(50-69)(50-73)(51-60)(51-78)(52-55)(52-64)(53-54)(53-77)(54-57)(55-63)(57-58)(58-80)(59-62)(59-79)(60-75)(61-74)(61-81)(62-74)(63-75)(64-82)(65-67)(65-83)(66-67)(66-68)(68-84)(70-71)(71-76)(72-86)(73-87)(74-89)(75-82)(76-92)(77-80)(77-90)(78-85)(78-94)(79-81)(79-92)(80-95)(81-93)(82-94)(83-84)(83-96)(84-91)(85-92)(85-93)(86-90)(86-95)(87-91)(87-96)(88-98)(89-97)(89-98)(93-99)(94-99)(95-99)(96-99)(98-99)
Measurements (5)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| A375 | — | 2.1 | 10.1021/acs.jmedchem.3c00189 | 2023 |
| SK-MEL-28 | — | 2.8 | 10.1021/acs.jmedchem.3c00189 | 2023 |
| HeLa | — | 75 | 10.1021/acs.jmedchem.3c00189 | 2023 |
| A2780 | — | 4 | 10.1021/acs.jmedchem.3c00189 | 2023 |
| A2780cisR | — | 3.5 | 10.1021/acs.jmedchem.3c00189 | 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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