Details of the Drug

General Information of Drug (ID: DMWNJ84)

Drug Name
2,4'-Dimethoxy-5,3'-di-(2-propenyl)-biphenyl
Synonyms
CHEMBL89828; 68592-18-7; NSC293102; AC1L6VMD; HONOKIOL DIMETHYL ETHER; SCHEMBL13978616; CTK2F6825; DTXSID00315202; ZINC1566148; BDBM50295927; 3',5-diallyl-2,4'-dimethoxybiphenyl; NSC-293102; 5,3''-Diallyl-2,4''-dimethoxy-biphenyl; 3,3'-Diallyl-4',6-dimethoxy-1,1'-biphenyl; 2,4''-Dimethoxy-5,3''-di-(2-propenyl)-biphenyl; 1-methoxy-2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene
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): 1 Molecular Weight (mw) 294.4
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H22O2
IUPAC Name
1-methoxy-2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene
Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)OC)CC=C
InChI
InChI=1S/C20H22O2/c1-5-7-15-9-11-20(22-4)18(13-15)16-10-12-19(21-3)17(14-16)8-6-2/h5-6,9-14H,1-2,7-8H2,3-4H3
InChIKey
GDCJELDNRAWYTE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
325144
CAS Number
68592-18-7
TTD ID
D01JYF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
LOX-5 messenger RNA (ALOX5 mRNA) TTSJ6Q4 LOX5_HUMAN Inhibitor [1]
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 Design and synthesis of ten biphenyl-neolignan derivatives and their in vitro inhibitory potency against cyclooxygenase-1/2 activity and 5-lipoxyge... Bioorg Med Chem. 2009 Jul 1;17(13):4459-65.