EcoDrugPlus


Status
Molecule Category	Free-form
UNII	X0LHZ71TLK


InChI Key	JTCAGRAKUAAYDY-OAHLLOKOSA-N
Smiles	CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChI	InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1

Property Name	Value
Molecular Formula	C21H21FN2O4S
Molecular Weight	416.47
AlogP	3.04
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	79.61
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	29.0

Mechanism of Action	Action	Reference
G protein-coupled receptor 44 antagonist	ANTAGONIST	PubMed PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Prostanoid receptor	-	2.2-20	-	2.5-373	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	2.2-20	-	2.5-2.5	-

Resources	Reference
ChEMBL	CHEMBL561132
FDA SRS	X0LHZ71TLK
PubChem	45268455
SureChEMBL	SCHEMBL2186905
ZINC	ZINC000034804182

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

MK-7246

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References


Protein: G protein-coupled receptor 44 Description: Prostaglandin D2 receptor 2 Organism : Homo sapiens Q9Y5Y4 ENSG00000183134