GALICAFTOR


Synonyms	ABBV-2222 GLPG-2222 GLPG2222 Galicaftor Glpg2222
Status
Molecule Category	UNKNOWN
UNII	J0IIT8QSQS


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	QVDYQHXNAQHIKH-TZIWHRDSSA-N
Smiles	O=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC(F)F)cc3O2)cc1
InChI	InChI=1S/C28H21F4NO7/c29-26(30)37-17-6-7-18-19(13-21(38-22(18)12-17)14-1-3-15(4-2-14)24(34)35)33-25(36)27(9-10-27)16-5-8-20-23(11-16)40-28(31,32)39-20/h1-8,11-12,19,21,26H,9-10,13H2,(H,33,36)(H,34,35)/t19-,21-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H21F4NO7
Molecular Weight	559.47
AlogP	5.72
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	103.32
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	40.0

Bioactivity

Mechanism of Action	Action	Reference
Cystic fibrosis transmembrane conductance regulator positive modulator	POSITIVE MODULATOR	PubMed


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

Assay Description	Organism	Bioactivity	Reference
Corrector activity at CFTR F508del/F508del mutant in primary HBE cells assessed as increase in chloride ion current across apical membrane measured 18 to 24 hrs post compound treatment on basolateral side of cells in presence of channel potentiator GLPG1837 by trans-epithelial current clamp method	Homo sapiens	5.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL4101487
DrugBank	DB14894
FDA SRS	J0IIT8QSQS
PubChem	121301049
SureChEMBL	SCHEMBL17708714

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).