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Erastin2

CAT: 0957-E1874-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0957-E1874-03Size:100 mg
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Description
Erastin2 is an inducer of ferroptosis. It also selectively inhibits xc (-) cystine/glutamate transporter. It induces ferroptosis in HT-1080, T98G, and A549 cells with the potential to treat neurodegenerative diseases.
CAS Number
1695533-44-8
Target
Ferroptosis
Activity
Apoptosis
Molecular Formula
C36H35ClN4O4

Chemical Information

Erastin2
CAS Number1695533-44-8
PubChem CID155928635
IUPAC Name2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-(5-phenyl-2-propan-2-yloxyphenyl)quinazolin-4-one
Molecular FormulaC36H35ClN4O4
Molecular Weight623.1
XLogP6.5
Topological Polar Surface Area74.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count45
Formal Charge0
Complexity1020
SMILES
CC(C)OC1=C(C=C(C=C1)C2=CC=CC=C2)N3C(=NC4=CC=CC=C4C3=O)CN5CCN(CC5)C(=O)COC6=CC=C(C=C6)Cl
InChI
InChI=1S/C36H35ClN4O4/c1-25(2)45-33-17-12-27(26-8-4-3-5-9-26)22-32(33)41-34(38-31-11-7-6-10-30(31)36(41)43)23-39-18-20-40(21-19-39)35(42)24-44-29-15-13-28(37)14-16-29/h3-17,22,25H,18-21,23-24H2,1-2H3
InChIKey
WLPHOTYCGOGILE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Erastin2
CAS: 1695533-44-8
CID: 155928635
Formula: C36H35ClN4O4
MW: 623.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight623.1
XLogP36.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass622.2346833
Monoisotopic Mass622.2346833
Topological Polar Surface Area74.7 Ų
Heavy Atom Count45
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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