FEXOFENADINE

Search structure
Synonyms:
Status: Approved (1996)
Entry Type: Small molecule
Molecule Category: Parent
ATC: R06AX26
UNII: E6582LOH6V

Structure
InChI Key RWTNPBWLLIMQHL-UHFFFAOYSA-N
Smile CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChI
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H39NO4
Molecular Weight 501.67
AlogP 5.51
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 81.0
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 37.0

Experimental and Estimated Properties

Property Name Value Unit Method
log P (octanol-water) 2.810 - EST
Atmospheric OH Rate Constant 1.38E-10 cm3/molecule-sec EST
Melting Point 142.5 deg C EXP

Pharmacology

Primary Target
H1 receptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- - - - 0
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 21380-65000 - 23000 3
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- 15-78 - 27 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 29

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hypersensitivity 4 D006967 ClinicalTrials
Asthma 3 D001249 ClinicalTrials
Rhinitis, Allergic, Seasonal 3 D006255 ClinicalTrials
Rhinitis, Allergic, Perennial 2 D012221 ClinicalTrials
Edema 2 D004487 ClinicalTrials
Dermatitis, Atopic 2 D003876 ClinicalTrials
Gastroesophageal Reflux 2 D005764 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 1 D002289 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 83799-24-0
ChEBI 5050
ChEMBL CHEMBL914
DrugBank DB00950
DrugCentral 1170
EPA CompTox DTXSID00861411
FDA SRS E6582LOH6V
Human Metabolome Database HMDB0005030
Guide to Pharmacology 4819
KEGG C06999
PharmGKB PA449621
PubChem 3348
SureChEMBL SCHEMBL4900
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