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	XIIKZAOMYRHRQB-UHFFFAOYSA-N
Smiles	CCCCCC(=C(c1ccccc1)c2ccccc2)c3ccc(cc3)S(=O)(=O)C
InChI	InChI=1S/C26H28O2S/c1-3-4-7-16-25(21-17-19-24(20-18-21)29(2,27)28)26(22-12-8-5-9-13-22)23-14-10-6-11-15-23/h5-6,8-15,17-20H,3-4,7,16H2,1-2H3

InChI Key

XIIKZAOMYRHRQB-UHFFFAOYSA-N

Smiles

CCCCCC(=C(c1ccccc1)c2ccccc2)c3ccc(cc3)S(=O)(=O)C

InChI

InChI=1S/C26H28O2S/c1-3-4-7-16-25(21-17-19-24(20-18-21)29(2,27)28)26(22-12-8-5-9-13-22)23-14-10-6-11-15-23/h5-6,8-15,17-20H,3-4,7,16H2,1-2H3

Property Name	Value
Molecular Formula	C26H28O2S
Molecular Weight	404.56
AlogP	7.09
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	42.52
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C26H28O2S

Molecular Weight

404.56

AlogP

7.09

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

42.52

Heavy Atoms

29.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	2000	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

2000

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	2000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

2000

Resources	Reference
ChEMBL	CHEMBL2283149
PubChem	76330897

Resources

Reference

ChEMBL

CHEMBL2283149

PubChem

76330897

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

(Z)-(2-(4-(METHYLSULFONYL)PHENYL)HEPT-1-ENE-1,1-DIYL)DIBENZENE

Structure

Physicochemical Descriptors

Pharmacology

Cross References