ATOPAXAR

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Search structure


Synonyms	Atopaxar E-5555 E5555 ER-172594-00
Status
Molecule Category	Free-form
UNII	HTI275SD2D

Structure


InChI Key	QWKAUGRRIXBIPO-UHFFFAOYSA-N
Smiles	CCOc1cc2c(c(F)c1OCC)C(=N)N(CC(=O)c1cc(N3CCOCC3)c(OC)c(C(C)(C)C)c1)C2
InChI	InChI=1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H38FN3O5
Molecular Weight	527.64
AlogP	4.79
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	84.32
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	38.0

Pharmacology

Mechanism of Action	Action	Reference
Proteinase-activated receptor 1 antagonist	ANTAGONIST	PubMed PubMed PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Protease-activated receptor Protease-activated receptor	-	31.62-33	-	-	94

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	31.62-33	-	-	94

Target Conservation


Protein: Proteinase-activated receptor 1 Description: Proteinase-activated receptor 1 Organism : Homo sapiens P25116 ENSG00000181104

Cross References

Resources	Reference
ChEMBL	CHEMBL2103856
DrugBank	DB12046
FDA SRS	HTI275SD2D
Guide to Pharmacology	4048
PubChem	10459564
SureChEMBL	SCHEMBL1730339
ZINC	ZINC000038913962

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