Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR5212)
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 Conjunctivitis [ICD11: 9A60] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 302.4 Topological Polar Surface Area 33.5
Heavy Atom Count 22 Rotatable Bond Count 5
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
3219
ChEBI ID
CHEBI:4779
CAS Number
87233-61-2
TTD Drug ID
D02XJI
Formula
C17H26N4O
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
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
5-hydroxyemedastine DM015867
14356144
Unclear - Unclear 1 [3]
6-hydroxyemedastine DM015868
14356145
Unclear - Unclear 1 [3]
Demethylemedastine DM015589
9984168
Unclear - Unclear 1 [3] , [4]
Emedastine N-oxide DM017551 N. A. Unclear - Unclear 1 [3]
Demethylemedastine DM015589
9984168
Unclear - Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008921 Emedastine Emedastine N-oxide Unclear - Unclear Unclear [3]
MR008923 Emedastine 5-hydroxyemedastine Unclear - Unclear Unclear [3]
MR008924 Emedastine 6-hydroxyemedastine Unclear - Unclear Unclear [3]
MR008925 Emedastine Demethylemedastine Unclear - Unclear Unclear [3], [4]
MR008922 Emedastine N-oxide Demethylemedastine Unclear - Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 (CYP) DMEN060 . Not Available Not Available [2]
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-ketoconazole: pharmacokinetic and pharmacodynamic interactions in healthy volunteers
3 [In vitro metabolism of an antiallergic agent, emedastine difumarate, in rats and guinea pigs]
4 [Cross-reactivities of active metabolites in the radioreceptor assay of an antiallergic agent, 1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)- 1H-benzimidazole difumarate (KG-2413)]

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