General Information of Drug (ID: DMST60D)

Drug Name
1,2-dihydro-3-(2,3,4-trimethoxyphenyl)naphthalene
Synonyms CHEMBL229245; 1,2-dihydro-3-(2,3,4-trimethoxyphenyl)naphthalene
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) 296.4
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H20O3
IUPAC Name
3-(2,3,4-trimethoxyphenyl)-1,2-dihydronaphthalene
Canonical SMILES
COC1=C(C(=C(C=C1)C2=CC3=CC=CC=C3CC2)OC)OC
InChI
InChI=1S/C19H20O3/c1-20-17-11-10-16(18(21-2)19(17)22-3)15-9-8-13-6-4-5-7-14(13)12-15/h4-7,10-12H,8-9H2,1-3H3
InChIKey
WOSGVZBVAWUJJN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44424402
TTD ID
D0OX0B

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [1]
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
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 'Bridged' stilbene derivatives as selective cyclooxygenase-1 inhibitors. Bioorg Med Chem. 2007 Sep 15;15(18):6109-18.