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CHEBI:177650 - Mapracorat

ChEBI IDCHEBI:177650
ChEBI NameMapracorat
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H26F4N2O2
Net Charge0
Average Mass462.487
Monoisotopic Mass462.19304
SMILESCc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1
InChIInChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1
InChIKeyVJGFOYBQOIPQFY-XMMPIXPASA-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)
Mapracorat (CHEBI:177650) is a aminoquinoline (CHEBI:36709)
IUPAC Name 
(2R)-1,1,1-triluoro-4-(5-luoro-2,3-dihydro-1-benzouran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol
Manual XrefsDatabases
D10136KEGG DRUG
25104194ChemSpider
DB12041DrugBank
Registry NumbersSources
CAS:887375-26-0ChemIDplus