GW-406381

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Search structure


Synonyms	Gw 406381 Gw-406381 Gw406381
Status
Molecule Category	Free-form
UNII	5Y869C2THE
EPA CompTox	DTXSID60202043

Structure


InChI Key	NXMZBNYLCVTRGB-UHFFFAOYSA-N
Smiles	CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChI	InChI=1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H19N3O3S
Molecular Weight	393.47
AlogP	3.87
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	73.56
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	28.0

Pharmacology

Mechanism of Action	Action	Reference
Cyclooxygenase-2 inhibitor	INHIBITOR	PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	3-3	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	3-3	-	-	-

Target Conservation


Protein: Cyclooxygenase-2 Description: Prostaglandin G/H synthase 2 Organism : Homo sapiens P35354 ENSG00000073756

Cross References

Resources	Reference
ChEMBL	CHEMBL364804
DrugBank	DB12009
FDA SRS	5Y869C2THE
Guide to Pharmacology	9850
PubChem	9832687
SureChEMBL	SCHEMBL309320
ZINC	ZINC000000583671

CONTENTS

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...

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Last update: Monday, 3 November 2025