Details of the Drug

General Information of Drug (ID: DMKFPA9)

Drug Name
NEOLIGNAN 9-NOR-7,8-DEHYDRO-ISOLICARIN B
Synonyms Neolignan 9-nor-7,8-dehydro-isolicarin B; CHEMBL571199; BDBM50303146
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) 308.3
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H16O4
IUPAC Name
5-(7-methoxy-5-prop-2-enyl-1-benzofuran-2-yl)-1,3-benzodioxole
Canonical SMILES
COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CC=C
InChI
InChI=1S/C19H16O4/c1-3-4-12-7-14-10-16(23-19(14)18(8-12)20-2)13-5-6-15-17(9-13)22-11-21-15/h3,5-10H,1,4,11H2,2H3
InChIKey
QHQQIGTXXBIMFB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11243755
TTD ID
D0M6UZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_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
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 COX, LOX and platelet aggregation inhibitory properties of Lauraceae neolignans. Bioorg Med Chem Lett. 2009 Dec 15;19(24):6922-5.