ETHIONAMIDE


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


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


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)

Physicochemical Descriptors

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

Pharmacology

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	-	4000	-	-	88-107
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	66

Related Entries

Cross References

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

CONTENTS


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).