home← all complexes Ir builderC^N familiesD-MPNN

Complex #4914 — Ir(3) [Ir1]

2D Structure

Structure
⬇ MOL V3000 ⬇ SDF (3D) ⬇ PDB ⬇ XYZ (xTB)

Info

ID4914
MetalIr
Oxidation state3
Charge1
Donor atoms{"N": 4}
AbbreviationIr1
SMILESOCc1ccnc(-c2cc(CO)ccn2)c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3D Structure✓ Available (RDKit + xTB GFN2)

TUCAN

C34H28IrN4O2/(1-53)(2-33)(3-44)(4-45)(5-39)(6-35)(7-40)(8-31)(9-32)(10-55)(11-42)(12-34)(13-48)(14-61)(15-61)(16-54)(17-56)(18-62)(19-46)(20-43)(21-47)(22-41)(23-37)(24-38)(25-36)(26-62)(27-67)(28-68)(29-35)(29-49)(30-38)(30-50)(31-33)(31-44)(32-45)(32-57)(33-35)(34-51)(34-54)(36-43)(36-47)(37-46)(37-59)(38-43)(39-45)(39-53)(40-46)(40-55)(41-52)(41-56)(42-51)(42-58)(44-49)(47-50)(48-52)(48-60)(49-57)(50-59)(51-61)(52-62)(53-63)(54-65)(55-64)(56-66)(57-63)(58-60)(58-65)(59-64)(60-66)(61-67)(62-68)(63-69)(64-69)(65-69)(66-69)

Measurements (24)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
GSC-12#5.3— 10.1016/j.jinorgbio.2019.11090... 2020
GSC-18#7.1— 10.1016/j.jinorgbio.2019.11090... 2020
HCT-1167.9— 10.1021/acs.inorgchem.4c03950 2024
GSC-3#9.1— 10.1016/j.jinorgbio.2019.11090... 2020
HepG29.3— 10.1021/acs.inorgchem.4c03950 2024
HeLa10— 10.1039/C6SC02901A 2017
HeLa11— 10.1021/acs.inorgchem.4c03950 2024
U-87 MG21— 10.1016/j.jinorgbio.2019.11090... 2020
U25121— 10.1016/j.jinorgbio.2019.11090... 2020
A54923— 10.1021/acs.inorgchem.4c03950 2024
A54924— 10.1039/C6SC02901A 2017
MDA-MB-23124— 10.1039/C6SC02901A 2017
HeLa24— 10.1016/j.jinorgbio.2024.11259... 2024
HEK293T29— 10.1016/j.jinorgbio.2019.11090... 2020
HAC29— 10.1016/j.jinorgbio.2019.11090... 2020
WRL6831— 10.1021/acs.inorgchem.4c03950 2024
A549cisR42— 10.1039/C6SC02901A 2017
A54949— 10.1016/j.jinorgbio.2024.11259... 2024
PC-3—— 10.1039/C6SC02901A 2017
LO2—— 10.1039/C6SC02901A 2017
HepG2—— 10.1016/j.jinorgbio.2024.11259... 2024
A549cisR—— 10.1016/j.jinorgbio.2024.11259... 2024
LO2—— 10.1016/j.jinorgbio.2024.11259... 2024
BEAS-2B—— 10.1016/j.jinorgbio.2024.11259... 2024

🧬 Cell Death Types (1)

Apoptosis high
«activate a cascade of mitochondria-mediated cell death events, and arrest the cell cycle in S-phase which leads to apoptosis.»

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.

experimental validation surface
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🔬 3D Structure (xTB GFN2)