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]
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Therapeutic Class

Antiallergic Agents

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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:4779
CAS Number: 87233-61-2
DrugBank ID: DB01084
TTD ID: D02XJI

Repurposed Drugs (RPD)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.