Details of the Drug

General Information of Drug (ID: DM6R4MG)

Drug Name

2-(4-benzylphenoxy)ethanamine

Synonyms

2-(4-benzylphenoxy)ethanamine; CHEMBL163807; 2-(4-benzylphenoxy)ethylamine; SCHEMBL7138354; MJTXDDKAEQAMNA-UHFFFAOYSA-N; 2-(4-Benzyl-phenoxy)-ethylamine; BDBM50085290

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)

227.3

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H17NO
IUPAC Name: 2-(4-benzylphenoxy)ethanamine
Canonical SMILES: C1=CC=C(C=C1)CC2=CC=C(C=C2)OCCN
InChI: InChI=1S/C15H17NO/c16-10-11-17-15-8-6-14(7-9-15)12-13-4-2-1-3-5-13/h1-9H,10-12,16H2
InChIKey: MJTXDDKAEQAMNA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10609349
TTD ID: D0W2OP

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)

MIA Detail

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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)

MEA Detail

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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.