Details of the Drug

General Information of Drug (ID: DMXMATS)

Drug Name

1-butoxy-4-phenoxybenzene

Synonyms

CHEMBL475731; 1-butoxy-4-phenoxybenzene; 4-Butoxydiphenyl ether; SCHEMBL13545912; BDBM50246008

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): 0

Molecular Weight (mw)

242.31

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H18O2
IUPAC Name: 1-butoxy-4-phenoxybenzene
Canonical SMILES: CCCCOC1=CC=C(C=C1)OC2=CC=CC=C2
InChI: InChI=1S/C16H18O2/c1-2-3-13-17-14-9-11-16(12-10-14)18-15-7-5-4-6-8-15/h4-12H,2-3,13H2,1H3
InChIKey: NSCFOXCKETUFMF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene A-4 hydrolase (LTA4H)	TTXZEAJ	LKHA4_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
Leukotriene A-4 hydrolase (LTA4H)	DTT	LTA4H	1.31E-48	-1.22	-2.21

Molecular Expression Atlas (MEA)

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References

1	Activation and inhibition of leukotriene A4 hydrolase aminopeptidase activity by diphenyl ether and derivatives. Bioorg Med Chem Lett. 2008 Dec 15;18(24):6549-52.