EcoDrugPlus


Molecule Category	Free-form
UNII	7C989JK2XB
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	ZCNQYNHDVRPZIH-JXAWBTAJSA-N
Smiles	COC(=O)CSc1cc(\N=C\2/SC(=O)N3CCCCN23)c(F)cc1Cl
InChI	InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14-

InChI Key

ZCNQYNHDVRPZIH-JXAWBTAJSA-N

Smiles

COC(=O)CSc1cc(\N=C\2/SC(=O)N3CCCCN23)c(F)cc1Cl

InChI

InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14-

Property Name	Value
Molecular Formula	C15H15ClFN3O3S2
Molecular Weight	403.88
AlogP	3.98
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	5.0
Polar Surface Area	112.8
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C15H15ClFN3O3S2

Molecular Weight

403.88

AlogP

3.98

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

5.0

Polar Surface Area

112.8

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

25.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Chlorella salina	-	316.23	-	-	-
Gossypium hirsutum	-	6.31-15.85	-	-	-
Scenedesmus acutus	-	954.99	-	-	-
Zea mays	-	47.86	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Chlorella salina

316.23

Gossypium hirsutum

6.31-15.85

Scenedesmus acutus

954.99

Zea mays

47.86

Resources	Reference
ChEMBL	CHEMBL1864812
FDA SRS	7C989JK2XB
SureChEMBL	SCHEMBL39080

Resources

Reference

ChEMBL

CHEMBL1864812

FDA SRS

7C989JK2XB

SureChEMBL

SCHEMBL39080

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

FLUTHIACETMETHYL

Structure

Physicochemical Descriptors

Pharmacology

Cross References