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	PMCHMNBONGLGJB-UHFFFAOYSA-N
Smiles	CC(=O)OCc1nc(CCC(=O)CSCCCc2ccccc2)sc1CCc3ccccc3
InChI	InChI=1S/C27H31NO3S2/c1-21(29)31-19-25-26(16-14-23-11-6-3-7-12-23)33-27(28-25)17-15-24(30)20-32-18-8-13-22-9-4-2-5-10-22/h2-7,9-12H,8,13-20H2,1H3

InChI Key

PMCHMNBONGLGJB-UHFFFAOYSA-N

Smiles

CC(=O)OCc1nc(CCC(=O)CSCCCc2ccccc2)sc1CCc3ccccc3

InChI

InChI=1S/C27H31NO3S2/c1-21(29)31-19-25-26(16-14-23-11-6-3-7-12-23)33-27(28-25)17-15-24(30)20-32-18-8-13-22-9-4-2-5-10-22/h2-7,9-12H,8,13-20H2,1H3

Property Name	Value
Molecular Formula	C27H31NO3S2
Molecular Weight	481.67
AlogP	5.62
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	15.0
Polar Surface Area	109.79
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H31NO3S2

Molecular Weight

481.67

AlogP

5.62

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

15.0

Polar Surface Area

109.79

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

33.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Leishmania donovani	29100	-	-	-	-
Plasmodium falciparum	24900	-	-	-	-
Plasmodium falciparum D6	30500	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Leishmania donovani

29100

Plasmodium falciparum

24900

Plasmodium falciparum D6

30500

Resources	Reference
ChEMBL	CHEMBL2260636
PubChem	71463495

Resources

Reference

ChEMBL

CHEMBL2260636

PubChem

71463495

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

[2-{3-OXO-4-[(3-PHENYLPROPYL)THIO]BUTYL}-5-(2-PHENYLETHYL)-1,3-THIAZOL-4-YL]METHYL ACETATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References