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
• #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
  CAS Number: 35406-31-6
  TTD ID: D0R6ZC

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 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

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.