Details of the Drug

General Information of Drug (ID: DMJRXLD)

Drug Name
5,3'-Dipropyl-biphenyl-2,4'-diol
Synonyms
CHEMBL330227; 35406-31-6; Magreth-2; SCHEMBL12319404; CTK1B6970; DTXSID90432573; 3',5-Dipropylbiphenyl-2,4'-diol; BDBM50157312; AKOS030533140; 5,3''-Dipropyl-biphenyl-2,4''-diol; 5,3''''-Dipropyl-biphenyl-2,4''''-diol; [1,1'-Biphenyl]-2,4'-diol, 3',5-dipropyl-
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) 270.4
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H22O2
IUPAC Name
2-(4-hydroxy-3-propylphenyl)-4-propylphenol
Canonical SMILES
CCCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CCC
InChI
InChI=1S/C18H22O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h7-12,19-20H,3-6H2,1-2H3
InChIKey
PJBHWFHBOPMXAM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9900113
ChEBI ID
CHEMBL330227
CAS Number
35406-31-6
TTD ID
D0R6ZC
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.