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CHEBI:88328 - dafadine B

ChEBI IDCHEBI:88328
ChEBI Namedafadine B
Stars
DefinitionAn N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine
Last Modified15 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC21H19ClFN3O3
Net Charge0
Average Mass415.852
Monoisotopic Mass415.10990
SMILESO=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C21H19ClFN3O3/c22-18-11-16(23)1-2-20(18)28-13-17-12-19(25-29-17)21(27)26-9-5-15(6-10-26)14-3-7-24-8-4-14/h1-4,7-8,11-12,15H,5-6,9-10,13H2
InChIKeyDXBZYDLDLSGUDB-UHFFFAOYSA-N
Roles Classification
Biological Role:
P450 inhibitor  An enzyme inhibitor that interferes with the activity of cytochrome P450 involved in catalysis of organic substances.
ChEBI Ontology
Outgoing Relation(s)
dafadine B (CHEBI:88328) has role P450 inhibitor (CHEBI:50183)
dafadine B (CHEBI:88328) is a N-acylpiperidine (CHEBI:48591)
dafadine B (CHEBI:88328) is a aromatic amide (CHEBI:62733)
dafadine B (CHEBI:88328) is a aromatic ether (CHEBI:35618)
dafadine B (CHEBI:88328) is a isoxazoles (CHEBI:55373)
dafadine B (CHEBI:88328) is a monochlorobenzenes (CHEBI:83403)
dafadine B (CHEBI:88328) is a monofluorobenzenes (CHEBI:83575)
dafadine B (CHEBI:88328) is a pyridines (CHEBI:26421)
IUPAC Name 
{5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl}[4-(pyridin-4-yl)piperidin-1-yl]methanone
Registry NumbersSources
Reaxys:25668397Reaxys
Citations