emedastine   Click here for help

GtoPdb Ligand ID: 7174

Synonyms: AL-3432A | Emadine®
Approved drug
emedastine is an approved drug (FDA (1997), EMA (1999))
Compound class: Synthetic organic
Comment: Emedastine is an antihistamine.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 33.53
Molecular weight 302.21
XLogP 2.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOCCn1c(nc2c1cccc2)N1CCCN(CC1)C
Isomeric SMILES CCOCCn1c(nc2c1cccc2)N1CCCN(CC1)C
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
InChI Key KBUZBQVCBVDWKX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1997), EMA (1999))
IUPAC Name Click here for help
1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-1,3-benzodiazole
International Nonproprietary Names Click here for help
INN number INN
6257 emedastine
Synonyms Click here for help
AL-3432A | Emadine®
Database Links Click here for help
CAS Registry No. 87233-61-2
ChEMBL Ligand CHEMBL594
DrugBank Ligand DB01084
DrugCentral Ligand 999
GtoPdb PubChem SID 178103749
PubChem CID 3219
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Wikipedia Emedastine