CHEBI:94287 - erastin

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ChEBI Name erastin
ChEBI ID CHEBI:94287
Definition 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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C30H31ClN4O4
Net Charge 0
Average Mass 547.050
Monoisotopic Mass 546.20338
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
SMILES CCOC1=CC=CC=C1N1C(=O)C2=CC=CC=C2N=C1C(C)N1CCN(CC1)C(=O)COC1=CC=C(Cl)C=C1
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): ferroptosis inducer
Any substance that induces or promotes ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms.
voltage-dependent anion channel inhibitor
Any agent that inhibits voltage-dependent anion channels.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing erastin (CHEBI:94287) has role antineoplastic agent (CHEBI:35610)
erastin (CHEBI:94287) has role ferroptosis inducer (CHEBI:173085)
erastin (CHEBI:94287) has role voltage-dependent anion channel inhibitor (CHEBI:173100)
erastin (CHEBI:94287) is a N-acylpiperazine (CHEBI:46844)
erastin (CHEBI:94287) is a N-alkylpiperazine (CHEBI:46845)
erastin (CHEBI:94287) is a aromatic ether (CHEBI:35618)
erastin (CHEBI:94287) is a diether (CHEBI:46786)
erastin (CHEBI:94287) is a monochlorobenzenes (CHEBI:83403)
erastin (CHEBI:94287) is a quinazolines (CHEBI:38530)
erastin (CHEBI:94287) is a tertiary carboxamide (CHEBI:140326)
IUPAC Name
2-(1-{4-[(4-chlorophenoxy)acetyl]piperazin-1-yl}ethyl)-3-(2-ethoxyphenyl)quinazolin-4(3H)-one
Synonym Source
2-[1-[4-[2-(4-chlorophenoxy)acetyl]-1-piperazinyl]ethyl]-3-(2-ethoxyphenyl)-4(3H)-quinazolinone ChEBI
Manual Xrefs Databases
9390002 ChemSpider
C21478 KEGG COMPOUND
Erastin Wikipedia
LSM-4914 LINCS
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Registry Number Type Source
571203-78-6 CAS Registry Number ChEBI
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Last Modified
27 May 2021