EcoDrugPlus


Synonyms	Icenticaftor
Status
Molecule Category	Free-form
UNII	AMB0BO0WFH

Synonyms

Icenticaftor

Status

Molecule Category

Free-form

UNII

AMB0BO0WFH


InChI Key	USHQRIKZLHNPQR-JTQLQIEISA-N
Smiles	COc1nc(C(=O)NC[C@](C)(O)C(F)(F)F)c(N)cc1C(F)(F)F
InChI	InChI=1S/C12H13F6N3O3/c1-10(23,12(16,17)18)4-20-8(22)7-6(19)3-5(11(13,14)15)9(21-7)24-2/h3,23H,4,19H2,1-2H3,(H,20,22)/t10-/m0/s1

InChI Key

USHQRIKZLHNPQR-JTQLQIEISA-N

Smiles

COc1nc(C(=O)NC[C@](C)(O)C(F)(F)F)c(N)cc1C(F)(F)F

InChI

InChI=1S/C12H13F6N3O3/c1-10(23,12(16,17)18)4-20-8(22)7-6(19)3-5(11(13,14)15)9(21-7)24-2/h3,23H,4,19H2,1-2H3,(H,20,22)/t10-/m0/s1

Property Name	Value
Molecular Formula	C12H13F6N3O3
Molecular Weight	361.24
AlogP	1.73
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	97.47
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C12H13F6N3O3

Molecular Weight

361.24

AlogP

1.73

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

97.47

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

24.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Other ion channel Chloride channel Cystic fibrosis transmembrane conductance regulator	39-497	-	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Ion channel Other ion channel Chloride channel Cystic fibrosis transmembrane conductance regulator

39-497

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	39-497	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

39-497

Resources	Reference
ChEMBL	CHEMBL4650318
FDA SRS	AMB0BO0WFH

Resources

Reference

ChEMBL

CHEMBL4650318

FDA SRS

AMB0BO0WFH

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

ICENTICAFTOR

Structure

Physicochemical Descriptors

Pharmacology

Cross References