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CHEBI:87461 - SIS3

ChEBI IDCHEBI:87461
ChEBI NameSIS3
Stars
DefinitionA hydrochloride resulting from the reaction of SIS3 free base with 1 mol eq. of hydrogen chloride.
Last Modified20 August 2015
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC28H27N3O3.HCl
Net Charge0
Average Mass490.003
Monoisotopic Mass489.18192
SMILESCOc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2.Cl
InChIInChI=1S/C28H27N3O3.ClH/c1-30-27(19-8-5-4-6-9-19)22(23-10-7-14-29-28(23)30)11-12-26(32)31-15-13-20-16-24(33-2)25(34-3)17-21(20)18-31;/h4-12,14,16-17H,13,15,18H2,1-3H3;1H/b12-11+;
InChIKeyCDKIEBFIMCSCBB-CALJPSDSSA-N
Roles Classification
Biological Role:
Smad3 inhibitor  An inhibitor of the SMAD3 protein.
ChEBI Ontology
Outgoing Relation(s)
SIS3 (CHEBI:87461) has part SIS3 free base(1+) (CHEBI:87591)
SIS3 (CHEBI:87461) has role Smad3 inhibitor (CHEBI:87588)
SIS3 (CHEBI:87461) is a hydrochloride (CHEBI:36807)
IUPAC Name 
(2E)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one hydrochloride
Synonyms  Source
specific inhibitor of SMAD3ChEBI
(E)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one HClChEBI
Registry NumbersSources
Reaxys:10318892Reaxys
Citations