EcoDrugPlus


Molecule Category	Free-form
UNII	OL44PP5145
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	IANUJLZYFUDJIH-UHFFFAOYSA-N
Smiles	CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c2ccc(F)cc2
InChI	InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3

InChI Key

IANUJLZYFUDJIH-UHFFFAOYSA-N

Smiles

CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c2ccc(F)cc2

InChI

InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3

Property Name	Value
Molecular Formula	C14H13F4N3O2S
Molecular Weight	363.33
AlogP	3.41
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	83.56
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C14H13F4N3O2S

Molecular Weight

363.33

AlogP

3.41

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

83.56

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

24.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Arabidopsis thaliana	-	100	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Arabidopsis thaliana

100

Resources	Reference
ChEMBL	CHEMBL1886718
FDA SRS	OL44PP5145
PubChem	86429
SureChEMBL	SCHEMBL116467
ZINC	ZINC02383330

Resources

Reference

ChEMBL

FDA SRS

PubChem

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

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Structure

Physicochemical Descriptors

Pharmacology

Cross References