EMEDASTINE

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Search structure


Synonyms	Emadine Emedastine
Status
Molecule Category	Free-form
ATC	S01GX06
UNII	9J1H7Y9OJV
EPA CompTox	DTXSID7048243

Structure


InChI Key	KBUZBQVCBVDWKX-UHFFFAOYSA-N
Smiles	CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
InChI	InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H26N4O
Molecular Weight	302.42
AlogP	2.21
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	33.53
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	22.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor	-	6.1	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cavia porcellus	-	6.1	-	-	-

Cross References

Resources	Reference
ChEBI	4779
ChEMBL	CHEMBL594
DrugBank	DB01084
DrugCentral	999
FDA SRS	9J1H7Y9OJV
Human Metabolome Database	HMDB0015216
Guide to Pharmacology	7174
KEGG	C07785
PharmGKB	PA164751802
PubChem	3219
SureChEMBL	SCHEMBL29770
ZINC	ZINC000001530912

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