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CHEBI:228696 - NSI-189

ChEBI IDCHEBI:228696
ChEBI NameNSI-189
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H30N4O
Net Charge0
Average Mass366.509
Monoisotopic Mass366.24196
SMILESCC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)
InChIKeyDYTOQURYRYYNOR-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) MetaboLights (MTBLS8662)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
NSI-189 (CHEBI:228696) is a aromatic carboxylic acid (CHEBI:33859)
NSI-189 (CHEBI:228696) is a pyridinemonocarboxylic acid (CHEBI:26420)
IUPAC Name 
(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyridin-3-yl]methanone
Manual XrefsDatabases
32701740ChemSpider
LSM-45446LINCS
DB16230DrugBank