EMEDASTINE

Search structure
Synonyms:
Status: Approved (1997)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: S01GX06
UNII: 9J1H7Y9OJV

Structure
InChI Key KBUZBQVCBVDWKX-UHFFFAOYSA-N
Smile 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
Hydrogen Bond Donor 0.0
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
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Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 4779
ChEMBL CHEMBL594
DrugBank DB01084
DrugCentral 999
EPA CompTox DTXSID7048243
FDA SRS 9J1H7Y9OJV
Human Metabolome Database HMDB0015216
Guide to Pharmacology 7174
KEGG C07785
PharmGKB PA164751802
PubChem 3219
SureChEMBL SCHEMBL29770
ZINC ZINC000001530912
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