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Photosensitizer-2

CAT: 0804-HY-147690Size: 1 EachDry Ice: NoHazardous: No
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Description
Photosensitizer-2 (compound 1) is a organic D-π-A sensitizer against phototoxicity. Photosensitizer-2 contains an acrylic acid moiety that exerts high levels of phototoxicity. Photosensitizer-2 shows antitumor activity against HeLa cells, with IC50 values of 20.9 ± 4.5 μM (dark) and 0.046 ± 0.012 μM (irradiation), respectively[1].
CAS Number
2138330-43-3
UNSPSC
12352005
Target
Photosensitizer
Type
Reference compound
Related Pathways
Apoptosis
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/photosensitizer-2.html
Solubility
10 mM in DMSO
Smiles
O=C(/C=C/C1=CC=C(S1)C2=CC=C(S2)C3=CC=C(C=C3)N(C4=CC=CC=C4)C5=CC=CC=C5)O
Molecular Formula
C29H21NO2S2
Molecular Weight
479.61
References & Citations
[1]Fuse S, Moriya W, Sato S, Nakamura H. Investigation into the influence of an acrylic acid acceptor in organic D-π-A sensitizers against phototoxicity. Bioorg Med Chem. 2020 Jul 1;28 (13) :115558.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Photosensitizer-2
CAS Number2138330-43-3
PubChem CID132915876
IUPAC Name(E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
Molecular FormulaC29H21NO2S2
Molecular Weight479.6
XLogP7.9
Topological Polar Surface Area97
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity662
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(S4)C5=CC=C(S5)/C=C/C(=O)O
InChI
InChI=1S/C29H21NO2S2/c31-29(32)20-16-25-15-17-27(33-25)28-19-18-26(34-28)21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-20H,(H,31,32)/b20-16+
InChIKey
ICLZNGAELWYHKL-CAPFRKAQSA-N
Chemical Structure
2D Structure
2D structure of Photosensitizer-2
CAS: 2138330-43-3
CID: 132915876
Formula: C29H21NO2S2
MW: 479.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.6
XLogP37.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass479.10137126
Monoisotopic Mass479.10137126
Topological Polar Surface Area97 Ų
Heavy Atom Count34
Formal Charge0
Complexity662
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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