Info
| ID | 2726 |
| Metal | Ru |
| Oxidation state | 2 |
| Charge | 1 |
| Donor atoms | {"N": 2} |
| Abbreviation | RuBTB |
| SMILES | C=C(C)C1CC[C@]2(COC(=O)c3ccnc(-c4cc(C)ccn4)c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.Cc1ccc(C(C)C)cc1.[Cl-] |
TUCAN
C52H72N2O3Ru/(1-81)(2-79)(3-110)(4-77)(5-94)(6-74)(7-75)(8-84)(9-75)(10-75)(11-123)(12-87)(13-76)(14-107)(15-85)(16-79)(17-81)(18-100)(19-74)(20-76)(21-77)(22-93)(23-94)(24-95)(25-77)(26-78)(27-95)(28-78)(29-93)(30-76)(31-86)(32-74)(33-83)(34-83)(35-78)(36-108)(37-109)(38-89)(39-92)(40-99)(41-98)(42-98)(43-90)(44-118)(45-122)(46-92)(47-99)(48-112)(49-80)(50-80)(51-82)(52-73)(53-91)(54-122)(55-97)(56-97)(57-88)(58-73)(59-82)(60-82)(61-80)(62-81)(63-79)(64-101)(65-100)(66-111)(67-96)(68-96)(69-101)(70-83)(71-119)(72-128)(73-103)(74-105)(75-107)(76-107)(77-113)(78-113)(79-115)(80-104)(81-116)(82-103)(83-117)(84-85)(84-105)(85-102)(86-87)(86-102)(87-105)(88-104)(88-118)(89-104)(89-120)(90-106)(90-121)(91-106)(91-119)(92-99)(92-114)(93-94)(93-115)(94-108)(95-96)(95-109)(96-110)(97-98)(97-116)(98-114)(99-112)(100-101)(100-123)(101-117)(102-107)(103-112)(106-124)(108-113)(108-117)(109-115)(109-117)(110-111)(110-116)(111-112)(111-114)(113-123)(114-122)(115-116)(118-125)(119-126)(120-121)(120-125)(121-126)(122-129)(123-128)(124-127)(124-129)(125-130)(126-130)
Measurements (4)
| Cell line | IC₅₀ dark (µM) | IC₅₀ light (µM) | DOI | Year |
| LLC | 0.58 | — | 10.1021/acs.jmedchem.4c01467 | 2024 |
| A549 | 1.1 | — | 10.1021/acs.jmedchem.4c01467 | 2024 |
| A549cisR | 1.1 | — | 10.1021/acs.jmedchem.4c01467 | 2024 |
| HLF | 3.4 | — | 10.1021/acs.jmedchem.4c01467 | 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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