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CHEBI:149519 - PFI-3

ChEBI IDCHEBI:149519
ChEBI NamePFI-3
Stars
DefinitionAn azabicycloalkane that is (1R,4R)-2,5-diazabicyclo[2.2.1]heptane which is substituted at position 2 by a 3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl group and at position 5 by a pyridin-2-yl group. It is a potent and selective inhibitor of polybromo 1 (Kd = 48 nM), SMARCA2 and SMARCA4 (Kd = 89 nM) bromodomains.
Last Modified21 April 2020
Submittersabrina, zfin
DownloadsMolfile
FormulaC19H19N3O2
Net Charge0
Average Mass321.380
Monoisotopic Mass321.14773
SMILESO=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O
InChIInChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/b10-8+/t14-,15-/m1/s1
InChIKeyINAICWLVUAKEPB-QSTFCLMHSA-N
ChEBI Ontology
Outgoing Relation(s)
PFI-3 (CHEBI:149519) is a azabicycloalkane (CHEBI:38295)
PFI-3 (CHEBI:149519) is a enone (CHEBI:51689)
PFI-3 (CHEBI:149519) is a phenols (CHEBI:33853)
PFI-3 (CHEBI:149519) is a pyridines (CHEBI:26421)
IUPAC Name 
(2E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
Synonyms  Source
PFI 3ChEBI
(E)-1-(2-Hydroxyphenyl)-3-((1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-oneChEBI
(2E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(2-pyridinyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-propen-1-oneChEBI
PFI3ChEBI
PF-6687252ChEBI
Manual XrefsDatabases
5BWPDBeChem
Registry NumbersSources
CAS:1819363-80-8SUBMITTER
Citations