EcoDrugPlus


Molecule Category	Salt-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

Salt-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	KVQQIBMWVOAYJD-UHFFFAOYSA-N
Smiles	[Cl-].CSc1ccc(NC(=O)c2ccc[n+](CC(=O)Nc3ccc(C)cc3)c2)cc1
InChI	InChI=1S/C22H21N3O2S.ClH/c1-16-5-7-18(8-6-16)23-21(26)15-25-13-3-4-17(14-25)22(27)24-19-9-11-20(28-2)12-10-19;/h3-14H,15H2,1-2H3,(H-,23,24,26,27);1H

InChI Key

KVQQIBMWVOAYJD-UHFFFAOYSA-N

Smiles

[Cl-].CSc1ccc(NC(=O)c2ccc[n+](CC(=O)Nc3ccc(C)cc3)c2)cc1

InChI

InChI=1S/C22H21N3O2S.ClH/c1-16-5-7-18(8-6-16)23-21(26)15-25-13-3-4-17(14-25)22(27)24-19-9-11-20(28-2)12-10-19;/h3-14H,15H2,1-2H3,(H-,23,24,26,27);1H

Property Name	Value
Molecular Formula	C22H22ClN3O2S
Molecular Weight	427.95
AlogP	3.88
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	87.38
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H22ClN3O2S

Molecular Weight

427.95

AlogP

3.88

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

87.38

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

28.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Other cytosolic protein	-	-	-	-	18

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Other cytosolic protein

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	18

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

Resources	Reference
ChEMBL	CHEMBL2237437
PubChem	76315344

Resources

Reference

ChEMBL

CHEMBL2237437

PubChem

76315344

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

3-(4-METHYLSULFANYL-PHENYLCARBAMOYL)-1-[(P-TOLYLCARBAMOYL)-METHYL]-PYRIDINIUM CHLORIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References