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CHEBI:177438 - Nelotanserin

ChEBI IDCHEBI:177438
ChEBI NameNelotanserin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H15BrF2N4O2
Net Charge0
Average Mass437.244
Monoisotopic Mass436.03464
SMILESCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C
InChIInChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)
InChIKeyCOSPVUFTLGQDQL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
Nelotanserin (CHEBI:177438) is a pyrazoles (CHEBI:26410)
Nelotanserin (CHEBI:177438) is a ring assembly (CHEBI:36820)
IUPAC Name 
1-[3-(4-bromo-2-methylpyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-diluorophenyl)urea
Manual XrefsDatabases
DB12555DrugBank
D09645KEGG DRUG
9858284ChemSpider
Registry NumbersSources
CAS:839713-36-9ChemIDplus