Details of the Drug

General Information of Drug (ID: DM5FRV2)

Drug Name

4'-Methoxy-5,3'-dipropyl-biphenyl-2ol

Synonyms

CHEMBL555297; Magreth-1; ZINC42966087; BDBM50295920

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

284.4

Logarithm of the Partition Coefficient (xlogp)

5.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H24O2
IUPAC Name: 2-(4-methoxy-3-propylphenyl)-4-propylphenol
Canonical SMILES: CCCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)OC)CCC
InChI: InChI=1S/C19H24O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h8-13,20H,4-7H2,1-3H3
InChIKey: HFEJJSAHPYKAPW-UHFFFAOYSA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

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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 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

Molecular Expression Atlas (MEA)

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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.