Drug Information

General Information
Drug ID
DR00466
Drug Name
Ivacaftor
Synonyms
Kalydeco (TN)
Drug Type
Small molecular drug
Indication Cystic fibrosis [ICD11:CA25] Approved [1]
Structure
3D MOL 2D MOL
Formula
C24H28N2O3
Canonical SMILES
CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C
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)
InChIKey
PURKAOJPTOLRMP-UHFFFAOYSA-N
CAS Number
CAS 873054-44-5
Pharmaceutical Properties Molecular Weight 392.5 Topological Polar Surface Area 78.4
Heavy Atom Count 29 Rotatable Bond Count 4
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 4
XLogP
5.6
PubChem CID
16220172
PubChem SID
104253162 ,118855344 ,123051083 ,124757031 ,124950685 ,125163835 ,125299328 ,125434146 ,126661313 ,126731535 ,131480767 ,134964550 ,135264255 ,135626653 ,135653729 ,135692075 ,135727452 ,136367331 ,136367911 ,136926964 ,137031731 ,137626819 ,137626820 ,144116089 ,152134181 ,152258419 ,160645564 ,160647255 ,160874442 ,162011579 ,162037465 ,162202744 ,163894050 ,164042021 ,172919866 ,175266660 ,175427103 ,178101159 ,184819711 ,187072829 ,198993065 ,223381530 ,223471420 ,223683825 ,223705162 ,224174132 ,226685555 ,24902571 ,28764112 ,40723266
ChEBI ID
ChEBI:66901
TTD Drug ID
D0W7WC
DT(s) Transporting This Drug P-GP Transporter Info P-glycoprotein 1 Substrate [2]
References
1 Ivacaftor was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019)
2 Investigation of the effects of the CFTR potentiator ivacaftor on human P-glycoprotein (ABCB1). Sci Rep. 2017 Dec 13;7(1):17481.

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