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Erastin

CAT: 0931-T1765-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T1765-02Size:2 mg
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CAS Number
571203-78-6
Target
Ferroptosis, VDAC
Related Pathways
Apoptosis, Membrane transporter/Ion channel
Purity
0.9982
Bioactivity
Erastin is an iron death activator that acts on the mitochondrial VDAC in a ROS- and iron-dependent manner. Erastin has anti-tumor activity and acts selectively on tumor cells with RAS-carcinogenic mutations.
Smiles
CCOc1ccccc1-n1c(nc2ccccc2c1=O)C(C)N1CCN(CC1)C(=O)COc1ccc(Cl)cc1
Molecular Formula
C30H31ClN4O4
Molecular Weight
547.04
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Erastin

Erastin is a member of the class of quinazolines that is quinazolin-4(3H)-one in which the hydrogens at positions 2 and 3 are replaced by 1-{4-[(4-chlorophenoxy)acetyl]piperazin-1-yl}ethyl and 2-ethoxyphenyl groups, respectively. It is an inhibitor of voltage-dependent anion-selective channels (VDAC2 and VDAC3) and a potent ferroptosis inducer. It has a role as a ferroptosis inducer, a voltage-dependent anion channel inhibitor and an antineoplastic agent. It is a tertiary carboxamide, an aromatic ether, a member of quinazolines, a diether, a N-acylpiperazine, a N-alkylpiperazine and a member of monochlorobenzenes.

CAS Number571203-78-6
PubChem CID11214940
IUPAC Name2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
Molecular FormulaC30H31ClN4O4
Molecular Weight547.0
XLogP4.8
Topological Polar Surface Area74.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity871
SMILES
CCOC1=CC=CC=C1N2C(=O)C3=CC=CC=C3N=C2C(C)N4CCN(CC4)C(=O)COC5=CC=C(C=C5)Cl
InChI
InChI=1S/C30H31ClN4O4/c1-3-38-27-11-7-6-10-26(27)35-29(32-25-9-5-4-8-24(25)30(35)37)21(2)33-16-18-34(19-17-33)28(36)20-39-23-14-12-22(31)13-15-23/h4-15,21H,3,16-20H2,1-2H3
InChIKey
BKQFRNYHFIQEKN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Erastin
CAS: 571203-78-6
CID: 11214940
Formula: C30H31ClN4O4
MW: 547.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.0
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass546.2033832
Monoisotopic Mass546.2033832
Topological Polar Surface Area74.7 Ų
Heavy Atom Count39
Formal Charge0
Complexity871
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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