EcoDrugPlus


Synonyms	3-PYRIDINECARBOXAMIDE, N-((1,3-DIMETHYL-1H-PYRAZOL-4-YL)SULFONYL)-6-(3-(3,3,3-TRIFLUORO-2,2-DIMETHYLPROPOXY)-1H-PYRAZOL-1-YL)-2-((4S)-2,2,4-TRIMETHYL-1-PYRROLIDINYL)- Elexacaftor VX-445 Vx-445
Status
Molecule Category	Free-form
UNII	RRN67GMB0V

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SubStructure

Threshold (%) >= 70


InChI Key	MVRHVFSOIWFBTE-INIZCTEOSA-N
Smiles	Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C
InChI	InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H34F3N7O4S
Molecular Weight	597.66
AlogP	4.02
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	124.24
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	41.0

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

Target Conservation


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

Cross References

Resources	Reference
ChEMBL	CHEMBL4298128
DrugBank	DB15444
DrugCentral	5372
FDA SRS	RRN67GMB0V
Guide to Pharmacology	10552
PubChem	134587348
SureChEMBL	SCHEMBL20239811

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ELEXACAFTOR

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References