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CHEBI:132086 - BMS-493

ChEBI IDCHEBI:132086
ChEBI NameBMS-493
Stars
DefinitionA member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenylethynyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer).
Last Modified31 May 2016
SubmitterSteve
DownloadsMolfile
FormulaC29H24O2
Net Charge0
Average Mass404.509
Monoisotopic Mass404.17763
SMILESCC1(C)CC=C(C#Cc2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+
InChIKeyYCADIXLLWMXYKW-CMDGGOBGSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
retinoic acid receptor antagonist  An antagonist that acts at the retinoic acid receptor.
Application:
retinoic acid receptor antagonist  An antagonist that acts at the retinoic acid receptor.
ChEBI Ontology
Outgoing Relation(s)
BMS-493 (CHEBI:132086) has role retinoic acid receptor antagonist (CHEBI:90714)
BMS-493 (CHEBI:132086) is a acetylenic compound (CHEBI:73474)
BMS-493 (CHEBI:132086) is a benzoic acids (CHEBI:22723)
BMS-493 (CHEBI:132086) is a dihydronaphthalenes (CHEBI:90740)
BMS-493 (CHEBI:132086) is a stilbenoid (CHEBI:26776)
IUPAC Name 
4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acid
Synonyms  Source
BMS 493ChEBI
BMS493ChEBI
Registry NumbersSources
Reaxys:15383782Reaxys
Citations