EcoDrugPlus


Synonyms	Elesclomol GSK-842879 GSK-842879A STA-4783
Status
Molecule Category	Free-form
UNII	6UK191M53P
EPA CompTox	DTXSID2042642

Synonyms

Elesclomol

GSK-842879

GSK-842879A

STA-4783

Status

Molecule Category

Free-form

UNII

6UK191M53P

EPA CompTox

DTXSID2042642


InChI Key	BKJIXTWSNXCKJH-UHFFFAOYSA-N
Smiles	CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
InChI	InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)

InChI Key

BKJIXTWSNXCKJH-UHFFFAOYSA-N

Smiles

CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1

InChI

InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)

Property Name	Value
Molecular Formula	C19H20N4O2S2
Molecular Weight	400.53
AlogP	2.05
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	64.68
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H20N4O2S2

Molecular Weight

400.53

AlogP

2.05

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

64.68

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

27.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	20	5-400	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

5-400

Resources	Reference
ChEBI	79369
ChEMBL	CHEMBL1972860
DrugBank	DB05719
FDA SRS	6UK191M53P
PubChem	300471
SureChEMBL	SCHEMBL313745
ZINC	ZINC000001716098

Resources

Reference

ChEBI

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

ELESCLOMOL

Structure

Physicochemical Descriptors

Pharmacology

Cross References