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CHEBI:94287 - erastin

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:
voltage-dependent anion channel inhibitor  Any agent that inhibits voltage-dependent anion channels.
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.
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
LSM-4914LINCS
ErastinWikipedia
9390002ChemSpider
C21478KEGG COMPOUND
Registry NumbersSources
CAS:571203-78-6ChEBI
Citations