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CHEBI:173096 - SRS16-86

ChEBI IDCHEBI:173096
ChEBI NameSRS16-86
Stars
DefinitionAn ethyl ester resulting from the formal condensation of the carboxy group of 4-[(adamantan-1-yl)amino]-3-{(Z)-[(pyrimidin-5-yl)methylidene]amino}benzoic acid with tert-butanol. It is an inhibitor of ferroptosis induced by erastin in HT-1080 and NIH3T3 cells when used at a concentration of 1 μM.
Last Modified26 May 2021
SubmitterAdnan
DownloadsMolfile
FormulaC26H32N4O2
Net Charge0
Average Mass432.568
Monoisotopic Mass432.25253
SMILESCC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(/N=C\c2cncnc2)c1
InChIInChI=1S/C26H32N4O2/c1-25(2,3)32-24(31)21-4-5-22(23(9-21)29-15-20-13-27-16-28-14-20)30-26-10-17-6-18(11-26)8-19(7-17)12-26/h4-5,9,13-19,30H,6-8,10-12H2,1-3H3/b29-15-
InChIKeyDFENTOUMMDWZAF-FDVSRXAVSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
ferroptosis inhibitor  Any substance that inhibits the process of ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms.
ChEBI Ontology
Outgoing Relation(s)
SRS16-86 (CHEBI:173096) has role ferroptosis inhibitor (CHEBI:173084)
SRS16-86 (CHEBI:173096) is a tert-butyl ester (CHEBI:140402)
SRS16-86 (CHEBI:173096) is a adamantanes (CHEBI:51339)
SRS16-86 (CHEBI:173096) is a imine (CHEBI:24783)
SRS16-86 (CHEBI:173096) is a pyrimidines (CHEBI:39447)
SRS16-86 (CHEBI:173096) is a secondary amino compound (CHEBI:50995)
SRS16-86 (CHEBI:173096) is a substituted aniline (CHEBI:48975)
IUPAC Name 
tert-butyl 3-[(Z)-(pyrimidin-5-ylmethylidene)amino]-4-(tricyclo[3.3.1.13,7]decan-1-ylamino)benzoate
Synonyms  Source
tert-butyl 4-[(adamantan-1-yl)amino]-3-{(Z)-[(pyrimidin-5-yl)methylidene]amino}benzoateIUPAC
3-[(Z)-(5-pyrimidinylmethylene)amino]-4-(tricyclo[3.3.1.13,7]dec-1-ylamino)-benzoic acid 1,1-dimethylethyl esterChEBI
SRS 16-86ChEBI
Registry NumbersSources
CAS:1793052-96-6ChEBI
Citations