EcoDrugPlus


Molecule Category	Free-form
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

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	VVMFCGQISNMNMC-UHFFFAOYSA-N
Smiles	Cc1cc(c(Nc2ccc(OC(F)(F)F)cc2)nn1)c3cccc(c3)C(F)(F)F
InChI	InChI=1S/C19H13F6N3O/c1-11-9-16(12-3-2-4-13(10-12)18(20,21)22)17(28-27-11)26-14-5-7-15(8-6-14)29-19(23,24)25/h2-10H,1H3,(H,26,28)

InChI Key

VVMFCGQISNMNMC-UHFFFAOYSA-N

Smiles

Cc1cc(c(Nc2ccc(OC(F)(F)F)cc2)nn1)c3cccc(c3)C(F)(F)F

InChI

InChI=1S/C19H13F6N3O/c1-11-9-16(12-3-2-4-13(10-12)18(20,21)22)17(28-27-11)26-14-5-7-15(8-6-14)29-19(23,24)25/h2-10H,1H3,(H,26,28)

Property Name	Value
Molecular Formula	C19H13F6N3O
Molecular Weight	413.32
AlogP	7.16
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	47.04
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C19H13F6N3O

Molecular Weight

413.32

AlogP

7.16

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

47.04

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

29.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Amaranthus retroflexus	-	-	-	-	26-35
Brassica rapa subsp. oleifera	-	-	-	-	0-50
Digitaria	-	-	-	-	5-35
Echinochloa crus-galli	-	-	-	-	0-21
Spirodela polyrhiza	-	-	-	-	65-83

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Amaranthus retroflexus

26-35

Brassica rapa subsp. oleifera

0-50

Digitaria

5-35

Echinochloa crus-galli

0-21

Spirodela polyrhiza

65-83

Resources	Reference
ChEMBL	CHEMBL2253306
PubChem	25023037

Resources

Reference

ChEMBL

CHEMBL2253306

PubChem

25023037

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

6-METHYL-N-(4-(TRIFLUOROMETHOXY)PHENYL)-4-(3-(TRIFLUOROMETHYL)PHENYL)PYRIDAZIN-3-AMINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References