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CHEBI:87589 - SIS3 free base

ChEBI IDCHEBI:87589
ChEBI NameSIS3 free base
Stars
DefinitionAn enamide resulting from the formal condensation of the amino group of 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline with the carboxy group of (2E)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acrylic acid.
Last Modified7 March 2018
SubmitterGareth Owen
DownloadsMolfile
FormulaC28H27N3O3
Net Charge0
Average Mass453.542
Monoisotopic Mass453.20524
SMILESCOc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2
InChIInChI=1S/C28H27N3O3/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/b12-11+
InChIKeyIJYPHMXWKKKHGT-VAWYXSNFSA-N
Roles Classification
Biological Role:
Smad3 inhibitor  An inhibitor of the SMAD3 protein.
ChEBI Ontology
Outgoing Relation(s)
SIS3 free base (CHEBI:87589) has role Smad3 inhibitor (CHEBI:87588)
SIS3 free base (CHEBI:87589) is a aromatic ether (CHEBI:35618)
SIS3 free base (CHEBI:87589) is a enamide (CHEBI:51751)
SIS3 free base (CHEBI:87589) is a isoquinolines (CHEBI:24922)
SIS3 free base (CHEBI:87589) is a monocarboxylic acid amide (CHEBI:29347)
SIS3 free base (CHEBI:87589) is a pyrrolopyridine (CHEBI:46771)
SIS3 free base (CHEBI:87589) is a tertiary carboxamide (CHEBI:140326)
SIS3 free base (CHEBI:87589) is conjugate base of SIS3 free base(1+) (CHEBI:87591)
Incoming Relation(s)
SIS3 free base(1+) (CHEBI:87591) is conjugate acid of SIS3 free base (CHEBI:87589)
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
Registry NumbersSources
Reaxys:10305570Reaxys
CAS:1009104-85-1ChEBI
Citations