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
ChEBI ID
CHEMBL89828
CAS Number
68592-18-7
TTD ID
D01JYF
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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]
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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.