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GPX4-IN-4

CAT: 0804-HY-149923-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-149923-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
GPX4-IN-4 (Compound 24) is a potent GPX4 inhibitor. GPX4-IN-4 can be used for the research of cancer[1].
CAS Number
2920221-53-8
UNSPSC
12352005
Target
Glutathione Peroxidase
Type
Reference compound
Related Pathways
Apoptosis; Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/gpx4-in-4.html
Concentration
10mM
Purity
98.94
Solubility
DMSO : 200 mg/mL (ultrasonic)
Smiles
COC([C@H]1CC2=C([C@@H](N1C(CCl)=O)C3=CC=C(C=C3)S(C)(=O)=O)NC4=CC=CC=C42)=O
Molecular Formula
C22H21ClN2O5S
Molecular Weight
460.93
References & Citations
[1]Randolph JT, et al. Discovery of a Potent Chloroacetamide GPX4 Inhibitor with Bioavailability to Enable Target Engagement in Mice, a Potential Tool Compound for Inducing Ferroptosis In Vivo. J Med Chem. 2023 Mar 23;66 (6) :3852-3865.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
GPX4

Chemical Information

methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CAS Number2920221-53-8
PubChem CID168264824
IUPAC Namemethyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.9
XLogP2.9
Topological Polar Surface Area105
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity792
SMILES
COC(=O)[C@H]1CC2=C([C@@H](N1C(=O)CCl)C3=CC=C(C=C3)S(=O)(=O)C)NC4=CC=CC=C24
InChI
InChI=1S/C22H21ClN2O5S/c1-30-22(27)18-11-16-15-5-3-4-6-17(15)24-20(16)21(25(18)19(26)12-23)13-7-9-14(10-8-13)31(2,28)29/h3-10,18,21,24H,11-12H2,1-2H3/t18-,21+/m1/s1
InChIKey
GONRCSSWFFDKDJ-NQIIRXRSSA-N
Chemical Structure
2D Structure
2D structure of methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CAS: 2920221-53-8
CID: 168264824
Formula: C22H21ClN2O5S
MW: 460.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.9
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass460.0859706
Monoisotopic Mass460.0859706
Topological Polar Surface Area105 Ų
Heavy Atom Count31
Formal Charge0
Complexity792
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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