Details of the Drug

General Information of Drug (ID: DM36LAJ)

Drug Name
Emedastine
Synonyms
Emadine; Emedastina; Emedastinum; Emedastine [INN]; Emedastine difumarate; KB 2413; KG 2413; Emadine (TN); Emedastina [INN-Spanish]; Emedastine (INN); Emedastine [INN:BAN]; Emedastinum [INN-Latin]; KB-2413; KG-2413; 1-(2-Ethoxyethyl)-2-(4-methyl-1-homopiperazinyl)benzimidazole difumarate; 1-(2-Ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole; 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole; 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole; 1-Methyl-4-(1-(2-ethoxyethyl)-1H-benzimidazo)-2-yl)(1,4)diazepane; 1-[2-(ethoxy)ethyl]-2-(4-methyl-1-homopiperazinyl)benzimidazole
Indication
Disease Entry ICD 11 Status REF
Allergic conjunctivitis 9A60.02 Approved [1]
Urticaria EB00-EB05 Approved [2]
Pruritus EC90 Investigative [2]
Therapeutic Class
Antiallergic Agents
Affected Organisms
Humans and other mammals
ATC Code
S01GX06: Emedastine
S01GX: Other antiallergics
S01G: DECONGESTANTS AND ANTIALLERGICS
S01: OPHTHALMOLOGICALS
S: SENSORY ORGANS
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 302.4
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 3 - 4 hours [3]
Chemical Identifiers
Formula
C17H26N4O
IUPAC Name
1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
Canonical SMILES
CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)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
InChIKey
KBUZBQVCBVDWKX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3219
ChEBI ID
CHEMBL4779
CAS Number
87233-61-2
UNII
9J1H7Y9OJV
DrugBank ID
DB01084
TTD ID
D02XJI
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H1 receptor (H1R) TTTIBOJ HRH1_HUMAN Antagonist [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Allergic conjunctivitis
ICD Disease Classification 9A60.02
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histamine H1 receptor (H1R) DTT HRH1 6.74E-01 0.13 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7174).
2 Emedastine FDA Label
3 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4 Emedastine difumarate: a review of its potential ameliorating effect for tissue remodeling in allergic diseases. Expert Opin Pharmacother. 2009 Aug;10(11):1859-67.