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Complex #5985 — Ir(3) [OncoIr3]

2D Structure

Structure
⬇ MOL V3000

Info

ID5985
MetalIr
Oxidation state3
Charge1
Donor atoms{"N": 7}
AbbreviationOncoIr3
SMILESCCCCn1c(-c2nc3ccccc3s2)nc2cc(C(=O)OC)ccc21.FC(F)(F)c1ccc(Cn2c(-c3[c-]cccc3)nc3ccccc32)cc1.FC(F)(F)c1ccc(Cn2c(-c3[c-]cccc3)nc3ccccc32)cc1

TUCAN

C62H47F6IrN7O2S/(1-58)(2-55)(3-51)(4-56)(5-54)(6-69)(7-62)(8-91)(9-57)(10-52)(11-53)(12-64)(13-67)(14-92)(15-66)(16-80)(17-68)(18-79)(19-82)(20-92)(21-82)(22-81)(23-48)(24-59)(25-75)(26-63)(27-60)(28-70)(29-74)(30-76)(31-91)(32-72)(33-104)(34-104)(35-83)(36-48)(37-71)(38-77)(39-73)(40-78)(41-93)(42-61)(43-93)(44-65)(45-104)(46-83)(47-48)(48-83)(49-56)(49-86)(50-64)(50-87)(51-59)(51-84)(52-53)(52-56)(53-54)(54-86)(55-58)(55-94)(57-69)(57-95)(58-69)(59-85)(60-62)(60-85)(61-73)(61-76)(62-84)(63-71)(63-75)(64-76)(65-81)(65-88)(66-79)(66-80)(67-80)(67-100)(68-88)(68-99)(70-74)(70-90)(71-77)(72-78)(72-90)(73-87)(74-89)(75-96)(77-97)(78-89)(79-108)(81-98)(82-83)(82-92)(84-106)(85-91)(86-101)(87-103)(88-105)(89-93)(90-107)(91-110)(92-112)(93-111)(94-95)(94-110)(95-113)(96-97)(96-111)(97-114)(98-99)(98-112)(99-116)(100-108)(100-115)(101-110)(101-113)(102-109)(102-112)(102-116)(103-111)(103-114)(104-118)(105-117)(105-118)(106-119)(106-120)(106-121)(107-122)(107-123)(107-124)(108-125)(109-115)(109-125)(113-126)(114-126)(115-126)(116-126)(118-126)(125-126)

Measurements (14)

Cell lineIC₅₀ dark (µM)IC₅₀ light (µM)DOIYear
A27800.19— 10.1007/s00018-022-04526-5 2022
A2780cisR0.21— 10.1007/s00018-022-04526-5 2022
HeLa0.4— 10.1007/s00018-022-04526-5 2022
MDA-MB-2310.7— 10.1007/s00018-022-04526-5 2022
A27800.91— 10.1007/s00018-022-04526-5 2022
A2780cisR1— 10.1007/s00018-022-04526-5 2022
HeLa1.8— 10.1007/s00018-022-04526-5 2022
MDA-MB-2312.4— 10.1007/s00018-022-04526-5 2022
CHO2.6— 10.1007/s00018-022-04526-5 2022
A27805.8— 10.1007/s00018-022-04526-5 2022
A2780cisR6.5— 10.1007/s00018-022-04526-5 2022
HeLa8.8— 10.1007/s00018-022-04526-5 2022
MDA-MB-2319.6— 10.1007/s00018-022-04526-5 2022
BGM—— 10.1007/s00018-022-04526-5 2022

🧬 Cell Death Types (1)

Oncosis high
«Flow cytometry and fluorescence-based assays confirmed an apoptosis-independent mechanism involving energy depletion, mitochondrial dysfunction and cellular swelling that matched with the oncotic proc...»

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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