EcoDrugPlus


Trade Names	TRECATOR
Synonyms	1314 TH 1314-TH BAYER 5312 Ethionamide Ethionamidum NSC-255115 Nizotin Trecator Trecator-sc
Status
Molecule Category	Free-form
ATC	J04AD03
UNII	OAY8ORS3CQ
EPA CompTox	DTXSID0020577


InChI Key	AEOCXXJPGCBFJA-UHFFFAOYSA-N
Smiles	CCc1cc(C(N)=S)ccn1
InChI	InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)

Property Name	Value
Molecular Formula	C8H10N2S
Molecular Weight	166.25
AlogP	1.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	38.91
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	11.0

Mechanism of Action	Action	Reference
Enoyl-[acyl-carrier-protein] reductase inhibitor	INHIBITOR	PubMed PubMed PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	-	-	-	88-107
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	66.2-90.88

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cricetulus griseus	-	-	-	-	66.2-90.88
Mus musculus	-	-	-	-	88-107
Mycobacterium leprae	-	-	-	-	77-97
Mycobacterium tuberculosis	-	-	-	-	90

Resources	Reference
ChEBI	4885
ChEMBL	CHEMBL1441
DrugBank	DB00609
DrugCentral	1083
FDA SRS	OAY8ORS3CQ
Human Metabolome Database	HMDB0014747
KEGG	C07665
PharmGKB	PA164768738
PubChem	2761171
SureChEMBL	SCHEMBL27007
ZINC	ZINC000003872520

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

ETHIONAMIDE

Structure

Physicochemical Descriptors

Pharmacology

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