CETIRIZINE

Search structure
Synonyms:
Status: Approved (1995)
Entry Type: Small molecule
Molecule Category: Parent
ATC: R06AE07
UNII: YO7261ME24

Structure
InChI Key ZKLPARSLTMPFCP-UHFFFAOYSA-N
Smile O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25ClN2O3
Molecular Weight 388.9
AlogP 3.15
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 53.01
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Primary Target
H1 receptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 13
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
- - 90000 - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 30200-31623 - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Bradykinin receptor
- - - - 27
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - 6-79 51
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 30
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 2

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pemphigus 3 D010392 ClinicalTrials
Conjunctivitis, Allergic 3 D003233 ClinicalTrials
Dermatitis 3 D003872 ClinicalTrials
Dermatitis, Atopic 3 D003876 ClinicalTrials
Rhinitis, Allergic, Seasonal 3 D006255 ClinicalTrials
Rhinitis, Allergic, Seasonal 3 D006255 ClinicalTrials
Rhinitis, Allergic, Perennial 3 D012221 ClinicalTrials
Eczema 3 D004485 ClinicalTrials
Pruritus 3 D011537 ClinicalTrials
Rhinitis 2 D012220 ClinicalTrials
Migraine Disorders 1 D008881 ClinicalTrials
Neuromyelitis Optica 1 D009471 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 83881-51-0
ChEBI 3561
ChEMBL CHEMBL1000
DrugBank DB00341
DrugCentral 581
EPA CompTox DTXSID4022787
FDA SRS YO7261ME24
Human Metabolome Database HMDB0005032
Guide to Pharmacology 1222
KEGG C07778
PharmGKB PA448905
PubChem 2678
SureChEMBL SCHEMBL4176
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