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	AQYOCGSVJFVKPE-UHFFFAOYSA-N
Smiles	CCC1(C)Cc2c(CS1)sc3nc(SC)nc(O)c23
InChI	InChI=1S/C13H16N2OS3/c1-4-13(2)5-7-8(6-18-13)19-11-9(7)10(16)14-12(15-11)17-3/h4-6H2,1-3H3,(H,14,15,16)

InChI Key

AQYOCGSVJFVKPE-UHFFFAOYSA-N

Smiles

CCC1(C)Cc2c(CS1)sc3nc(SC)nc(O)c23

InChI

InChI=1S/C13H16N2OS3/c1-4-13(2)5-7-8(6-18-13)19-11-9(7)10(16)14-12(15-11)17-3/h4-6H2,1-3H3,(H,14,15,16)

Property Name	Value
Molecular Formula	C13H16N2OS3
Molecular Weight	312.47
AlogP	4.28
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	124.85
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H16N2OS3

Molecular Weight

312.47

AlogP

4.28

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

124.85

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

19.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	59000	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

59000

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Arabidopsis thaliana	-	59000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Arabidopsis thaliana

59000

Resources	Reference
ChEMBL	CHEMBL2289495
PubChem	3799120

Resources

Reference

ChEMBL

CHEMBL2289495

PubChem

3799120

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-ETHYL-6-METHYL-2-METHYLSULFANYL-5,8-DIHYDRO-6H-THIOPYRANO[4',3':4,5]THIENO[2,3-D]PYRIMIDIN-4-OL

Structure

Physicochemical Descriptors

Pharmacology

Cross References