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CHEBI:94287 - erastin

Default Structure
ChEBI IDCHEBI:94287
ChEBI Nameerastin
Stars
DefinitionA 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.
Last Modified27 May 2021
DownloadsMolfile
FormulaC30H31ClN4O4
Net Charge0
Average Mass547.055
Monoisotopic Mass546.20338
SMILESCCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIInChI=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
InChIKeyBKQFRNYHFIQEKN-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
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:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
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)-quinazolinoneChEBI
Manual XrefsDatabases
9390002ChemSpider
C21478KEGG COMPOUND
ErastinWikipedia
LSM-4914LINCS
Registry NumbersSources
CAS:571203-78-6ChEBI
Citations