EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:177452 - Emicerfont

ChEBI IDCHEBI:177452
ChEBI NameEmicerfont
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H24N6O2
Net Charge0
Average Mass404.474
Monoisotopic Mass404.19607
SMILESCOc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1
InChIInChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)
InChIKeyJFHJGXQFESYQGY-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) Sausage (ENVO:00002166) MetaboLights (MTBLS2871)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Emicerfont (CHEBI:177452) is a aromatic amine (CHEBI:33860)
Emicerfont (CHEBI:177452) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]imidazolidin-2-one
Manual XrefsDatabases
DB12910DrugBank
9398476ChemSpider
D09610KEGG DRUG
Registry NumbersSources
CAS:786701-13-1ChemIDplus