Details of the Drug

General Information of Drug (ID: DMW6ZJI)

Drug Name

Levocetirizine dihydrochloride

Synonyms

Xyzal; Xyzall; Levocetirizine HCl; Levocetirizine dihydrochloride [USAN]; Levocetirizine hydrochloride; Levocetirizine 2HCl; KS-1177; Levocetirizine hydrochloride (JAN); Vozet (TN); Xozal (TN); Xusal (TN); Xuzal (TN); Xyzal (TN); Xyzall (TN); Acetic acid, (2-(4-((R)-(4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride; (2-(4-((R)-(4-Chlorophenyl)phenylmethyl)piperazin-1-yl)ethoxy)acetic acid dihydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Allergic rhinitis	CA08.0	Approved	[1]
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Therapeutic Class

Antiallergic Agents

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

461.8

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

8

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C21H27Cl3N2O3
IUPAC Name: 2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride
Canonical SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl
InChI: InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H/t21-;;/m1../s1
InChIKey: PGLIUCLTXOYQMV-GHVWMZMZSA-N

Cross-matching ID

PubChem CID: 9955977
CAS Number: 130018-87-0
TTD ID: D0M8PW
INTEDE ID: DR0937

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	[2]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)_{Main DME}	DE4LYSA	CP3A4_HUMAN	Substrate	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Allergic rhinitis

ICD Disease Classification

CA08.0

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
Cytochrome P450 3A4 (CYP3A4)	DME	CYP3A4	1.76E-01	1.26E-01	8.27E-01

Molecular Expression Atlas (MEA)

MEA Detail

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: 1214).
2	Update on prescription and over-the-counter histamine inverse agonists in rhinitis therapy. Curr Allergy Asthma Rep. 2009 Mar;9(2):140-8.
3	FDA label of Levocetirizine dihydrochloride. The 2020 official website of the U.S. Food and Drug Administration.