EcoDrugPlus


Synonyms	Fexinidazole HOE 239 HOE-239
Status
Molecule Category	Free-form
ATC	P01CA03
UNII	306ERL82IR
EPA CompTox	DTXSID00208448

Synonyms

Fexinidazole

HOE 239

HOE-239

Status

Molecule Category

Free-form

ATC

P01CA03

UNII

306ERL82IR

EPA CompTox

DTXSID00208448


InChI Key	MIWWSGDADVMLTG-UHFFFAOYSA-N
Smiles	CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1
InChI	InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3

InChI Key

MIWWSGDADVMLTG-UHFFFAOYSA-N

Smiles

CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1

InChI

InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3

Property Name	Value
Molecular Formula	C12H13N3O3S
Molecular Weight	279.32
AlogP	2.63
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	70.19
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H13N3O3S

Molecular Weight

279.32

AlogP

2.63

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

70.19

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

19.0

Mechanism of Action	Action	Reference
Cytotoxic	None	PubMed PubMed PubMed

Mechanism of Action

Action

Reference

Cytotoxic

None

PubMed PubMed PubMed

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Leishmania donovani	-	-	-	-	98
Trypanosoma brucei brucei	400-600	400-600	-	-	-
Trypanosoma brucei rhodesiense	-	700	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Leishmania donovani

Trypanosoma brucei brucei

400-600

Trypanosoma brucei rhodesiense

700

Resources	Reference
ChEMBL	CHEMBL1631694
DrugBank	DB12265
FDA SRS	306ERL82IR
PubChem	68792
SureChEMBL	SCHEMBL1163575
ZINC	ZINC000000001448

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

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

FEXINIDAZOLE

Structure

Physicochemical Descriptors

Pharmacology

Cross References