Details of the Drug

General Information of Drug (ID: DMQPFT3)

Drug Name
1-[(Furan-2(5H)-one)-4-methyl]-desloratadine
Synonyms CHEMBL597381
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 406.9
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H23ClN2O2
IUPAC Name
3-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-2H-furan-5-one
Canonical SMILES
C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)CC4=CC(=O)OC4)C5=C1C=CC=N5
InChI
InChI=1S/C24H23ClN2O2/c25-20-5-6-21-19(13-20)4-3-18-2-1-9-26-24(18)23(21)17-7-10-27(11-8-17)14-16-12-22(28)29-15-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,14-15H2
InChIKey
CHEQBNZJRBHHQT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46233181
TTD ID
D08NXC

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 Inhibitor [1]
Molecular Interaction Atlas (MIA) 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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Stereoselective synthesis of desloratadine derivatives as antagonist of histamine. Bioorg Med Chem. 2010 Feb 15;18(4):1626-32.