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CHEBI:88329 - dafadine C

ChEBI IDCHEBI:88329
ChEBI Namedafadine C
Stars
DefinitionAn N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2,6-difluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine.
Last Modified15 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC21H19F2N3O3
Net Charge0
Average Mass399.397
Monoisotopic Mass399.13945
SMILESO=C(c1cc(COc2c(F)cccc2F)on1)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C21H19F2N3O3/c22-17-2-1-3-18(23)20(17)28-13-16-12-19(25-29-16)21(27)26-10-6-15(7-11-26)14-4-8-24-9-5-14/h1-5,8-9,12,15H,6-7,10-11,13H2
InChIKeyBMYWCJXYXPFCJV-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 C (CHEBI:88329) has role P450 inhibitor (CHEBI:50183)
dafadine C (CHEBI:88329) is a N-acylpiperidine (CHEBI:48591)
dafadine C (CHEBI:88329) is a aromatic amide (CHEBI:62733)
dafadine C (CHEBI:88329) is a aromatic ether (CHEBI:35618)
dafadine C (CHEBI:88329) is a difluorobenzene (CHEBI:38582)
dafadine C (CHEBI:88329) is a isoxazoles (CHEBI:55373)
dafadine C (CHEBI:88329) is a pyridines (CHEBI:26421)
IUPAC Name 
{5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl}[4-(pyridin-4-yl)piperidin-1-yl]methanone
Registry NumbersSources
Reaxys:25668399Reaxys
Citations