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Also known as: L59d69szn5, Rac-(ru(dmb)2(ip-3t))cl2, Tld1433, Tld-1433, 1471479-22-7, Unii-l59d69szn5

Molecular Formula

C₄₉H₃₈Cl₂N₈RuS₃

Molecular Weight

1007.1 g/mol

InChI Key

AVOZSOCUVHJHTQ-UHFFFAOYSA-L

FDA UNII

L59D69SZN5

Photodynamic Compound TLD-1433 is a non-toxic ruthenium-based coordination-complex and photosensitizer, with potential antineoplastic activity upon photodynamic therapy (PDT). Upon intravesical administration, light-activated photodynamic compound (PDC) TLD-1433 targets and binds to transferrin (Tf) and is subsequently taken up by Tf receptors which are located on tumor cells. Upon exposure to green light (525nm), TLD-1433 becomes activated locally and induces the generation of reactive oxygen species (ROS) and singlet oxygen. The release of free radicals may induce apoptosis and destroy the tumor cells. Cancer cells have many more Tf receptors than normal cells,

1 2D Structure

TLD-1433

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methyl-2-(4-methylpyridin-2-yl)pyridine;ruthenium(2+);2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline;dichloride

2.1.2 InChI

InChI=1S/C25H14N4S3.2C12H12N2.2ClH.Ru/c1-4-14-21(26-11-1)22-15(5-2-12-27-22)24-23(14)28-25(29-24)20-10-9-19(32-20)18-8-7-17(31-18)16-6-3-13-30-16;2*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;;;/h1-13H,(H,28,29);2*3-8H,1-2H3;2*1H;/q;;;;;+2/p-2

2.1.3 InChI Key

AVOZSOCUVHJHTQ-UHFFFAOYSA-L

2.1.4 Canonical SMILES

CC1=CC(=NC=C1)C2=NC=CC(=C2)C.CC1=CC(=NC=C1)C2=NC=CC(=C2)C.C1=CC2=C3C(=C4C=CC=NC4=C2N=C1)N=C(N3)C5=CC=C(S5)C6=CC=C(S6)C7=CC=CS7.[Cl-].[Cl-].[Ru+2]

2.2 Other Identifiers

2.2.1 UNII

L59D69SZN5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. L59d69szn5

2. Rac-(ru(dmb)2(ip-3t))cl2

3. Tld1433

4. Tld-1433

5. 1471479-22-7

6. Unii-l59d69szn5

7. Ruthenium(2+), Bis(4,4'-dimethyl-2,2'-bipyridine-.kappa.n1,.kappa.n1')(2-(2,2':5',2''-terthiophen)-5-yl-1h-imidazo(4,5-f)(1,10)phenanthroline-.kappa.n7,.kappa.n8)-, Chloride (1:2), (oc-6-21)-

8. Ruthenium(2+), Bis(4,4'-dimethyl-2,2'-bipyridine-kappan1,kappan1')(2-(2,2':5',2''-terthiophen)-5-yl-1h-imidazo(4,5-f)(1,10)phenanthroline-kappan7,kappan8)-, Chloride (1:2), (oc-6-21)-

2.4 Create Date

2020-01-23

3 Chemical and Physical Properties

Molecular Formula	C₄₉H₃₈Cl₂N₈RuS₃
Molecular Weight	1007.1 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	1006.080202 g/mol
Monoisotopic Mass	1006.080202 g/mol
Topological Polar Surface Area	191 Å²
Heavy Atom Count	63
Formal Charge	0
Complexity	843
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	6