Details of the Drug

General Information of Drug (ID: DM94NM7)

Drug Name

2,4'-Dimethoxy-5,3'-dipropyl-biphenyl

Synonyms

CHEMBL560262; BDBM50295928

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)

298.4

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H26O2
IUPAC Name: 1-methoxy-2-(4-methoxy-3-propylphenyl)-4-propylbenzene
Canonical SMILES: CCCC1=CC(=C(C=C1)OC)C2=CC(=C(C=C2)OC)CCC
InChI: InChI=1S/C20H26O2/c1-5-7-15-9-11-20(22-4)18(13-15)16-10-12-19(21-3)17(14-16)8-6-2/h9-14H,5-8H2,1-4H3
InChIKey: GLDMMYBVNSMLGE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_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 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34

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.