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	XZANURFKNOGXCJ-UHFFFAOYSA-N
Smiles	CCOC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)OCC)n2c3ccccc3)n1c4ccccc4
InChI	InChI=1S/C28H32N6O4S2/c1-3-37-25(35)19-39-27-31-29-23(33(27)21-13-7-5-8-14-21)17-11-12-18-24-30-32-28(40-20-26(36)38-4-2)34(24)22-15-9-6-10-16-22/h5-10,13-16H,3-4,11-12,17-20H2,1-2H3

InChI Key

XZANURFKNOGXCJ-UHFFFAOYSA-N

Smiles

CCOC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)OCC)n2c3ccccc3)n1c4ccccc4

InChI

InChI=1S/C28H32N6O4S2/c1-3-37-25(35)19-39-27-31-29-23(33(27)21-13-7-5-8-14-21)17-11-12-18-24-30-32-28(40-20-26(36)38-4-2)34(24)22-15-9-6-10-16-22/h5-10,13-16H,3-4,11-12,17-20H2,1-2H3

Property Name	Value
Molecular Formula	C28H32N6O4S2
Molecular Weight	580.72
AlogP	5.72
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	17.0
Polar Surface Area	164.61
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C28H32N6O4S2

Molecular Weight

580.72

AlogP

5.72

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

17.0

Polar Surface Area

164.61

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

40.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	32170-51250	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

32170-51250

Resources	Reference
ChEMBL	CHEMBL2234860
PubChem	76322457

Resources

Reference

ChEMBL

CHEMBL2234860

PubChem

76322457

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

1,4-BIS-[5-(CARBETHOXY-METHYL)-THIO-4-PHENYL-1,2,4-TRIAZOL-3-YL]-BUTANE

Structure

Physicochemical Descriptors

Pharmacology

Cross References