Details of the Drug

General Information of Drug (ID: DMXDZAQ)

Drug Name
Bepotastine
Synonyms
Betotastine; Tau 284; TAU-284DS; Talion (TN); (S)-4-(4-((4-Chlorophenyl)(2-pyridil)methoxy)piperidino)butylic acid; 4-((4-Chlorophenyl)-2-pyridinylmethoxy)-1-piperidinebutanoic acid; 4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
Indication
Disease Entry ICD 11 Status REF
Allergic rhinitis CA08.0 Approved [1]
Therapeutic Class
Antiallergic Agents
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 388.9
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
ADMET Property
Absorption Cmax
The maximum plasma concentration (Cmax) of drug is 7.3 +/- 1.9 mcg/L []
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 1.2 h []
Half-life
The concentration or amount of drug in body reduced by one-half in 2.5 hours [2]
Metabolism
The drug is metabolized via the CYP enzymes []
Chemical Identifiers
Formula
C21H25ClN2O3
IUPAC Name
4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
Canonical SMILES
C1CN(CCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O
InChI
InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1
InChIKey
YWGDOWXRIALTES-NRFANRHFSA-N
Cross-matching ID
PubChem CID
164522
ChEBI ID
CHEBI:71204
CAS Number
125602-71-3
UNII
HYD2U48IAS
DrugBank ID
DB04890
TTD ID
D0U5VZ

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 [3]
Molecular Interaction Atlas (MIA) 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
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: 7466).
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 Mast cells play a critical role in the pathogenesis of viral myocarditis. Circulation. 2008 Jul 22;118(4):363-72.