dafadine C (CHEBI:88329)

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ChEBI Name	dafadine C

ChEBI ID	CHEBI:88329

Definition	An 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

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Formula

C21H19F2N3O3

Net Charge

Average Mass

399.391

Monoisotopic Mass

399.13945

InChI

InChI=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

InChIKey

BMYWCJXYXPFCJV-UHFFFAOYSA-N

SMILES

C1(=NOC(=C1)COC=2C(=CC=CC2F)F)C(=O)N3CCC(CC3)C4=CC=NC=C4

Roles Classification
Biological Role(s):	P450 inhibitor An enzyme inhibitor that interferes with the activity of cytochrome P450 involved in catalysis of organic substances.

ChEBI Ontology
Outgoing	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 Number	Type	Source
25668399	Reaxys Registry Number	Reaxys

Citation	Type	Source
22057127	PubMed citation	Europe PMC

Last Modified

15 July 2016