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	JZKMQVOINJDABQ-QDIXXUOVSA-N
Smiles	CO\C=C(\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\C=C\c3cccs3
InChI	InChI=1S/C25H22O5S/c1-28-17-23(25(27)29-2)22-11-4-3-7-19(22)16-30-20-9-5-8-18(15-20)24(26)13-12-21-10-6-14-31-21/h3-15,17H,16H2,1-2H3/b13-12+,23-17+

InChI Key

JZKMQVOINJDABQ-QDIXXUOVSA-N

Smiles

CO\C=C(\C(=O)OC)/c1ccccc1COc2cccc(c2)C(=O)\C=C\c3cccs3

InChI

InChI=1S/C25H22O5S/c1-28-17-23(25(27)29-2)22-11-4-3-7-19(22)16-30-20-9-5-8-18(15-20)24(26)13-12-21-10-6-14-31-21/h3-15,17H,16H2,1-2H3/b13-12+,23-17+

Property Name	Value
Molecular Formula	C25H22O5S
Molecular Weight	434.5
AlogP	4.96
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	10.0
Polar Surface Area	90.07
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H22O5S

Molecular Weight

434.5

AlogP

4.96

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

10.0

Polar Surface Area

90.07

Heavy Atoms

31.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Botryotinia fuckeliana	-	-	-	-	24
Podosphaera fuliginea	-	-	-	-	0
Pseudoperonospora cubensis	-	-	-	-	0
Rhizoctonia solani	-	-	-	-	0

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Botryotinia fuckeliana

Podosphaera fuliginea

Pseudoperonospora cubensis

Rhizoctonia solani

Resources	Reference
ChEMBL	CHEMBL2251500
PubChem	16748057

Resources

Reference

ChEMBL

CHEMBL2251500

PubChem

16748057

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...

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Last update: Monday, 3 November 2025

(E)-METHYL 3-METHOXY-2-(2-((3-((E)-3-(THIOPHEN-2-YL)ACRYLOYL)PHENOXY)METHYL)PHENYL)ACRYLATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References