EcoDrugPlus


Synonyms	Pfk-158
Status
Molecule Category	Free-form
UNII	2HOK1JQ203

Synonyms

Pfk-158

Status

Molecule Category

Free-form

UNII

2HOK1JQ203


InChI Key	IAJOMYABKVAZCN-AATRIKPKSA-N
Smiles	O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1
InChI	InChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+

InChI Key

IAJOMYABKVAZCN-AATRIKPKSA-N

Smiles

O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1

InChI

InChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+

Property Name	Value
Molecular Formula	C18H11F3N2O
Molecular Weight	328.29
AlogP	4.54
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	42.85
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H11F3N2O

Molecular Weight

328.29

AlogP

4.54

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

42.85

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

24.0

Resources	Reference
ChEMBL	CHEMBL4303611
FDA SRS	2HOK1JQ203
SureChEMBL	SCHEMBL15287558
ZINC	ZINC000206068226

Resources

Reference

ChEMBL

FDA SRS

SureChEMBL

ZINC

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

PFK-158

Structure

Physicochemical Descriptors

Cross References