EcoDrugPlus


Synonyms	Atosil Methixene Metixene
Status
Molecule Category	Free-form
UNII	32VY6L26ZW
EPA CompTox	DTXSID1047867

Synonyms

Atosil

Methixene

Metixene

Status

Molecule Category

Free-form

UNII

32VY6L26ZW

EPA CompTox

DTXSID1047867


InChI Key	MJFJKKXQDNNUJF-UHFFFAOYSA-N
Smiles	CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1
InChI	InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3

InChI Key

MJFJKKXQDNNUJF-UHFFFAOYSA-N

Smiles

CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1

InChI

InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3

Property Name	Value
Molecular Formula	C20H23NS
Molecular Weight	309.48
AlogP	5.02
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	3.24
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H23NS

Molecular Weight

309.48

AlogP

5.02

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

3.24

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

22.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	-	-	-	43

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bos taurus	-	-	-	-	43

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Bos taurus

Resources	Reference
ChEBI	51024
ChEMBL	CHEMBL1201342
DrugBank	DB00340
DrugCentral	1780
FDA SRS	32VY6L26ZW
Human Metabolome Database	HMDB0014484
Guide to Pharmacology	7232
PharmGKB	PA164783811
PubChem	4167
SureChEMBL	SCHEMBL149672

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

HMDB0014484

Guide to Pharmacology

PharmGKB

PubChem

SureChEMBL

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

METHIXENE

Structure

Physicochemical Descriptors

Pharmacology

Cross References