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CHEBI:66901 - ivacaftor

ChEBI IDCHEBI:66901
ChEBI Nameivacaftor
Stars
DefinitionAn aromatic amide obtained by formal condensation of the carboxy group of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid with the amino group of 5-amino-2,4-di-tert-butylphenol. Used for the treatment of cystic fibrosis.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC24H28N2O3
Net Charge0
Average Mass392.499
Monoisotopic Mass392.20999
SMILESCC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2cnc3ccccc3c2=O)cc1O
InChIInChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
InChIKeyPURKAOJPTOLRMP-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Role:
CFTR potentiator  A membrane transport modulator that restores the chloride ion transport ability of defective cystic fibrosis transmembrane conductance regulator (CFTR) genes.
Application:
orphan drug  Any drug that has been developed specifically for treatment of a rare medical condition, the condition itself being known as an orphan disease.
ChEBI Ontology
Outgoing Relation(s)
ivacaftor (CHEBI:66901) has role CFTR potentiator (CHEBI:66902)
ivacaftor (CHEBI:66901) has role orphan drug (CHEBI:71031)
ivacaftor (CHEBI:66901) is a aromatic amide (CHEBI:62733)
ivacaftor (CHEBI:66901) is a monocarboxylic acid amide (CHEBI:29347)
ivacaftor (CHEBI:66901) is a phenols (CHEBI:33853)
ivacaftor (CHEBI:66901) is a quinolone (CHEBI:23765)
Incoming Relation(s)
Orkambi (CHEBI:90950) has part ivacaftor (CHEBI:66901)
IUPAC Name 
N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
INNs  Source
ivacaftorKEGG DRUG
ivacaftorWHO MedNet
ivacaftorWHO MedNet
ivacaftorumWHO MedNet
Synonym  Source
VX-770ChemIDplus
Brand Name  Source
KalydecoKEGG DRUG
Manual XrefsDatabases
4228DrugCentral
D09916KEGG DRUG
IvacaftorWikipedia
Registry NumbersSources
Reaxys:11821038Reaxys
CAS:873054-44-5ChemIDplus
CAS:873054-44-5KEGG DRUG
Citations