EcoDrugPlus


Synonyms	GKT-137831 GKT-831 Setanaxib
Status
Molecule Category	Free-form
UNII	45II35329V
EPA CompTox	DTXSID30153432

Synonyms

GKT-137831

GKT-831

Setanaxib

Status

Molecule Category

Free-form

UNII

45II35329V

EPA CompTox

DTXSID30153432


InChI Key	RGYQPQARIQKJKH-UHFFFAOYSA-N
Smiles	CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1
InChI	InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3

InChI Key

RGYQPQARIQKJKH-UHFFFAOYSA-N

Smiles

CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1

InChI

InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3

Property Name	Value
Molecular Formula	C21H19ClN4O2
Molecular Weight	394.86
AlogP	3.4
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	63.03
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H19ClN4O2

Molecular Weight

394.86

AlogP

3.4

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

63.03

Molecular species

ACID

Aromatic Rings

4.0

Heavy Atoms

28.0

Resources	Reference
ChEMBL	CHEMBL4303187
FDA SRS	45II35329V
Guide to Pharmacology	9932
PubChem	58496428
SureChEMBL	SCHEMBL1302603
ZINC	ZINC000095670835

Resources

Reference

ChEMBL

CHEMBL4303187

FDA SRS

45II35329V

Guide to Pharmacology

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

SETANAXIB

Structure

Physicochemical Descriptors

Cross References