EcoDrugPlus


Molecule Category	Free-form
UNII	9W557V4RYA
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	YYJNOYZRYGDPNH-MFKUBSTISA-N
Smiles	Cc1nn(C)c(Oc2ccccc2)c1\C=N\OCc3ccc(cc3)C(=O)OC(C)(C)C
InChI	InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+

InChI Key

YYJNOYZRYGDPNH-MFKUBSTISA-N

Smiles

Cc1nn(C)c(Oc2ccccc2)c1\C=N\OCc3ccc(cc3)C(=O)OC(C)(C)C

InChI

InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+

Property Name	Value
Molecular Formula	C24H27N3O4
Molecular Weight	421.49
AlogP	4.68
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	74.94
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H27N3O4

Molecular Weight

421.49

AlogP

4.68

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

74.94

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

31.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bos taurus	-	18.2	-	-	-
Escherichia coli	-	10000	-	-	60
Solanum tuberosum	-	549.54	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Bos taurus

18.2

Escherichia coli

10000

Solanum tuberosum

549.54

Resources	Reference
ChEMBL	CHEMBL365100
FDA SRS	9W557V4RYA
PubChem	9576412
SureChEMBL	SCHEMBL74176
ZINC	ZINC01532155

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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