EcoDrugPlus


Synonyms	Px-12
Status
Molecule Category	Free-form
UNII	8PQ9CZ8BTJ
EPA CompTox	DTXSID50875689

Synonyms

Px-12

Status

Molecule Category

Free-form

UNII

8PQ9CZ8BTJ

EPA CompTox

DTXSID50875689


InChI Key	BPBPYQWMFCTCNG-UHFFFAOYSA-N
Smiles	CCC(C)SSc1ncc[nH]1
InChI	InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)

InChI Key

BPBPYQWMFCTCNG-UHFFFAOYSA-N

Smiles

CCC(C)SSc1ncc[nH]1

InChI

InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)

Property Name	Value
Molecular Formula	C7H12N2S2
Molecular Weight	188.32
AlogP	2.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	28.68
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H12N2S2

Molecular Weight

188.32

AlogP

2.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

28.68

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

11.0

Mechanism of Action	Action	Reference
Thioredoxin inhibitor	INHIBITOR	PubMed PubMed PubMed

Mechanism of Action

Action

Reference

Thioredoxin inhibitor

INHIBITOR

PubMed PubMed PubMed

Resources	Reference
ChEBI	94291
ChEMBL	CHEMBL406050
DrugBank	DB05448
FDA SRS	8PQ9CZ8BTJ
PubChem	219104
SureChEMBL	SCHEMBL775481

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

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

PX-12

Structure

Physicochemical Descriptors

Pharmacology

Cross References