CHEBI:177650 - Mapracorat

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Mapracorat
ChEBI ID CHEBI:177650
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H26F4N2O2
Net Charge 0
Average Mass 462.489
Monoisotopic Mass 462.19304
InChI InChI=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
InChIKey VJGFOYBQOIPQFY-XMMPIXPASA-N
SMILES FC(F)(F)[C@@](O)(CC(C=1C=2OCCC2C=C(F)C1)(C)C)CNC=3C4=C(N=C(C=C4)C)C=CC3
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xrefs Databases
25104194 ChemSpider
D10136 KEGG DRUG
DB12041 KEGG DRUG
View more database links
Registry Number Type Source
887375-26-0 CAS Registry Number ChemIDplus