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	FAGWOTLXNMKDDC-CZIZESTLSA-N
Smiles	CCOCCOP(=O)(OCCOCC)C(N\C(=C(\C#N)/C(=O)OC)\SC)c1ccccc1
InChI	InChI=1S/C21H31N2O7PS/c1-5-27-12-14-29-31(25,30-15-13-28-6-2)19(17-10-8-7-9-11-17)23-20(32-4)18(16-22)21(24)26-3/h7-11,19,23H,5-6,12-15H2,1-4H3/b20-18+

InChI Key

FAGWOTLXNMKDDC-CZIZESTLSA-N

Smiles

CCOCCOP(=O)(OCCOCC)C(N\C(=C(\C#N)/C(=O)OC)\SC)c1ccccc1

InChI

InChI=1S/C21H31N2O7PS/c1-5-27-12-14-29-31(25,30-15-13-28-6-2)19(17-10-8-7-9-11-17)23-20(32-4)18(16-22)21(24)26-3/h7-11,19,23H,5-6,12-15H2,1-4H3/b20-18+

Property Name	Value
Molecular Formula	C21H31N2O7PS
Molecular Weight	486.52
AlogP	2.24
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	151.21
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H31N2O7PS

Molecular Weight

486.52

AlogP

2.24

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

151.21

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

32.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Tobacco mosaic virus	-	-	-	-	0-4.3

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Tobacco mosaic virus

0-4.3

Resources	Reference
ChEMBL	CHEMBL2227720
PubChem	45277304

Resources

Reference

ChEMBL

CHEMBL2227720

PubChem

45277304

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

3-({[BIS-(2-ETHOXY-ETHOXY)-PHOSPHORYL]-PHENYL-METHYL}-AMINO)-2-CYANO-3-METHYLSULFANYL-ACRYLIC ACID METHYL ESTER

Structure

Physicochemical Descriptors

Pharmacology

Cross References