Details of the Drug

General Information of Drug (ID: DMJN659)

Drug Name

(S)-cetirizine

Synonyms

UNII-V57G6B5I8Z; V57G6B5I8Z; 130018-76-7; (2-{4-[(S)-(4-Chlorophenyl)(Phenyl)methyl]piperazin-1-Yl}ethoxy)acetic Acid; Dextrocetirizine Dihydrochloride; 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid; Dextrocetirizine; (s)cetirizine; Cetirizine, (S)-; (S)-dextrocetirizine; Cetirizine (+) isomer; NCGC00016949-01; CAS-83881-52-1; GTPL1215; SCHEMBL5526985; AC1L44V3; (+)-Cetirizine Dihydrochloride; CHEMBL1334217; BDBM85029; (S)-(+)-DEXTROCETIRIZINE; ZINC19364229

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

388.9

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H25ClN2O3
IUPAC Name: 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
Canonical SMILES: C1CN(CCN1CCOCC(=O)O)[C@@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C21H25ClN2O3/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)/t21-/m0/s1
InChIKey: ZKLPARSLTMPFCP-NRFANRHFSA-N

Cross-matching ID

PubChem CID: 150716
CAS Number: 130018-76-7
TTD ID: D0Z1WW

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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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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

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: 1215).
2	Large-scale overproduction, functional purification and ligand affinities of the His-tagged human histamine H1 receptor. Eur J Biochem. 2004 Jul;271(13):2636-46.