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ROS-generating agent 1

CAT: 0013-GTR19219559-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19219559-06Size:100 mg
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Description
This small molecule induces cancer cell death by covalently targeting the Sec-498 residue of thioredoxin reductase (TrxR), inhibiting its activity and depleting its protein levels. The consequent ROS generation triggers both apoptosis and ferroptosis, as demonstrated in studies using NCI-H460 non-small cell lung cancer cells.
CAS Number
2369030-41-9
Product Name Alternative
Ferroptosis, Apoptosis, ROSgenerating agent 1, ROS-generating agent 1, ROS Kinase, ROSKinase, ROS1
Field of Research
Cell Biology, Immunology & Inflammation, Metabolism Research, Signal Transduction
Purity
99.67% (May vary between batches)
Solubility
DMSO:45 mg/mL (109.4 mM)
Smiles
C (=C\1/C (=O) \C (=C\C2=CC (C (F) (F) F) =CC=C2) \CNC1) \C3=CC (C (F) (F) F) =CC=C3
Molecular Formula
C21H15F6NO
Molecular Weight
411.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ROS-generating agent 1
CAS Number2369030-41-9
PubChem CID168429727
IUPAC Name(3E,5E)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
Molecular FormulaC21H15F6NO
Molecular Weight411.3
XLogP4.9
Topological Polar Surface Area29.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity609
SMILES
C\1NC/C(=C\C2=CC(=CC=C2)C(F)(F)F)/C(=O)/C1=C/C3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C21H15F6NO/c22-20(23,24)17-5-1-3-13(9-17)7-15-11-28-12-16(19(15)29)8-14-4-2-6-18(10-14)21(25,26)27/h1-10,28H,11-12H2/b15-7+,16-8+
InChIKey
TYFLQYACVDKVSI-BGPOSVGRSA-N
Chemical Structure
2D Structure
2D structure of ROS-generating agent 1
CAS: 2369030-41-9
CID: 168429727
Formula: C21H15F6NO
MW: 411.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight411.3
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass411.10578307
Monoisotopic Mass411.10578307
Topological Polar Surface Area29.1 Ų
Heavy Atom Count29
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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