ATOPAXAR

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Search structure


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


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Bioactivity

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


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

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	-	32-33	-	-	94

Assay Description	Organism	Bioactivity	Reference
Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 mins followed by TFLLRN-NH2 addition measured at 5 secs interval for 250 secs by Fluo-4/AM dye based fluorescence assay	Homo sapiens	94.0 %		Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 mins followed by TFLLRN-NH2 addition measured at 5 secs interval for 250 secs by Fluo-4/AM dye based fluorescence assay	Homo sapiens	31.62 nM		Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 mins followed by TFLLRN-NH2 addition measured at 5 secs interval for 250 secs by Fluo-4/AM dye based fluorescence assay	Homo sapiens	33.0 nM

Cross References

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

CONTENTS

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).