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Also known as: 1443547-43-0, 4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;4-[10,15-diphenyl-20-(4-sulfophenyl)-12,13,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;4-[15,20-diphenyl-10-(4-sulfophenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzenesulfonic acid, Fimaporfin [inn], Unii-3uvt27c76j, 3uvt27c76j, 4,4'-(15,20-diphenyl-7,8(or 12,13 or 17,18)-dihydro-21h,23h-porphine-5,10-diyl)bisbenzenesulfonic acid, mixture of three isomers a, b and c (25%,50%,25%)

Molecular Formula

C₁₃₂H₉₆N₁₂O₁₈S₆

Molecular Weight

2330.6 g/mol

InChI Key

AINQERPKMNDVQT-UHFFFAOYSA-N

Fimaporfin is a synthetic light-activated compound composed of three benzenesulfonic acid isomers: fimaporfin A (TPCS2a; tetraphenyl chlorin disulfonate), fimaporfin B, and fimaporfin C, with potential photosensitizing activity upon photodynamic therapy (PDT). Upon intradermal administration, fimaporfin is incorporated into the tumor cells' endosome and lysosome membranes. Subsequently, cytotoxic agents are administered and accumulate in the endosomal and lysosomal compartments; upon local activation by light, fimaporfin produces reactive oxygen species (ROS), such as singlet oxygen, damaging endo/lysosomal membranes and accumulated cytotoxic agents are released into the tumor cell cytosol. This photochemical internalization (PCI) method can enhance the efficacy and selectivity of cytotoxic agents.

1 2D Structure

Fimaporfin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;4-[10,15-diphenyl-20-(4-sulfophenyl)-12,13,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;4-[15,20-diphenyl-10-(4-sulfophenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzenesulfonic acid

2.1.2 InChI

InChI=1S/3C44H32N4O6S2/c3*49-55(50,51)31-15-11-29(12-16-31)43-37-23-21-35(46-37)41(27-7-3-1-4-8-27)33-19-20-34(45-33)42(28-9-5-2-6-10-28)36-22-24-38(47-36)44(40-26-25-39(43)48-40)30-13-17-32(18-14-30)56(52,53)54/h1-18,21-26,46-47H,19-20H2,(H,49,50,51)(H,52,53,54);1-21,23,25-26,46-47H,22,24H2,(H,49,50,51)(H,52,53,54);1-24,46-47H,25-26H2,(H,49,50,51)(H,52,53,54)

2.1.3 InChI Key

AINQERPKMNDVQT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC2=C(C3=NC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C1N2)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=C(C=C8)S(=O)(=O)O)C=C3)C9=CC=C(C=C9)S(=O)(=O)O.C1CC2=NC1=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC(=C2C6=CC=CC=C6)N5)C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C9=CC=CC=C9.C1CC2=NC1=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC(=C2C6=CC=C(C=C6)S(=O)(=O)O)N5)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=C(C=C9)S(=O)(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1443547-43-0

2. 4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic Acid;4-[10,15-diphenyl-20-(4-sulfophenyl)-12,13,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic Acid;4-[15,20-diphenyl-10-(4-sulfophenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzenesulfonic Acid

3. Fimaporfin [inn]

4. Unii-3uvt27c76j

5. 3uvt27c76j

6. 4,4'-(15,20-diphenyl-7,8(or 12,13 Or 17,18)-dihydro-21h,23h-porphine-5,10-diyl)bisbenzenesulfonic Acid, Mixture Of Three Isomers A, B And C (25%,50%,25%)

2.3 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₁₃₂H₉₆N₁₂O₁₈S₆
Molecular Weight	2330.6 g/mol
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	18
Exact Mass	2329.5323361 g/mol
Monoisotopic Mass	2328.5289813 g/mol
Topological Polar Surface Area	549 Å²
Heavy Atom Count	168
Formal Charge	0
Complexity	4360
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	3