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]
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
ChEBI ID
CHEMBL1201190
CAS Number
130018-87-0
TTD ID
D0M8PW
INTEDE ID
DR0937
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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 [2]

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 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) 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.