EPINASTINE

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Search structure


Synonyms	Elestat Epinastine Purivist WAL-801
Status
Molecule Category	Free-form
ATC	R06AX24 S01GX10
UNII	Q13WX941EF
EPA CompTox	DTXSID2048371


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

Structure


InChI Key	WHWZLSFABNNENI-UHFFFAOYSA-N
Smiles	NC1=NCC2c3ccccc3Cc3ccccc3N12
InChI	InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H15N3
Molecular Weight	249.32
AlogP	2.47
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	41.62
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of [3H]mepyramine binding with histamine H1 receptor in guinea pig cerebellum membranes after 30 min	Cavia porcellus	1.413 nM
Potency against histamine H1 receptor on guinea pig ileum	Cavia porcellus	1.585 nM
Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells at 20 uM after 1.5 mins by fluorescence assay	Homo sapiens	97.0 %
Antagonist activity at human recombinant dopamine D2 long receptor expressed in CHOK1 cells coexpressing mitochondrial apoaequorin assessed as inhibition of agonist-induced effect at 50 uM after 15 mins by luminometric analysis relative to haloperidol	Homo sapiens	5.5 %
Antagonist activity at human recombinant dopamine D1 receptor expressed in CHOK1 cells assessed as inhibition of agonist-induced cAMP accumulation at 100 uM preincubated for 10 mins prior to agonist addition measured after 30 mins by HTRF assay relative to SCH23390	Homo sapiens	96.0 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	-3.27 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	-4.851 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.08 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.08 %

Cross References

Resources	Reference
ChEBI	51032
ChEMBL	CHEMBL1106
DrugBank	DB00751
DrugCentral	1027
FDA SRS	Q13WX941EF
Human Metabolome Database	HMDB0014889
Guide to Pharmacology	7176
PharmGKB	PA164764489
PubChem	3241
SureChEMBL	SCHEMBL18794

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).