IVACAFTOR

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC R07AX02
UNII 1Y740ILL1Z
EPA CompTox DTXSID00236281

Structure

InChI Key PURKAOJPTOLRMP-UHFFFAOYSA-N
Smiles CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChI
InChI=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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28N2O3
Molecular Weight 392.5
AlogP 5.08
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 82.19
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Cystic fibrosis transmembrane conductance regulator positive modulator POSITIVE MODULATOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Chloride channel Cystic fibrosis transmembrane conductance regulator
3-236 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
3-236 - - - -
Mus musculus
- - - - 63.2
Rattus norvegicus
- - - - 64.7

Target Conservation

Protein: Cystic fibrosis transmembrane conductance regulator
Description: Cystic fibrosis transmembrane conductance regulator
Organism : Homo sapiens
P13569 ENSG00000001626

Related Entries

Cross References

Resources Reference
ChEBI 66901
ChEMBL CHEMBL2010601
DrugBank DB08820
DrugCentral 4228
FDA SRS 1Y740ILL1Z
Human Metabolome Database HMDB0015705
Guide to Pharmacology 4342
PDB VX7
PharmGKB PA165950341
PubChem 16220172
SureChEMBL SCHEMBL351373
ZINC ZINC000052509463
CONTENTS