Details of the Drug

General Information of Drug (ID: DM7TBUJ)

Drug Name
2-(4-phenoxyphenoxy)ethanamine
Synonyms
2-(4-phenoxyphenoxy)ethanamine; CHEMBL472386; 2-(4-Phenoxyphenoxy)Ethylamine; 72490-14-3; SCHEMBL9486899; SCHEMBL4653229; CTK2H2396; DTXSID40452640; FBLANPWAVFBRNS-UHFFFAOYSA-N; 2-[(p-phenoxy)phenoxy]ethylamine; Ethanamine, 2-(4-phenoxyphenoxy)-; ZINC11945831; BDBM50246062
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 229.27
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H15NO2
IUPAC Name
2-(4-phenoxyphenoxy)ethanamine
Canonical SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)OCCN
InChI
InChI=1S/C14H15NO2/c15-10-11-16-12-6-8-14(9-7-12)17-13-4-2-1-3-5-13/h1-9H,10-11,15H2
InChIKey
FBLANPWAVFBRNS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11031651
ChEBI ID
CHEMBL472386
CAS Number
72490-14-3
TTD ID
D02AYI
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Group IIA phospholipase A2 (GIIA sPLA2) TTO8QRU PA2GA_HUMAN Inhibitor [1]
Leukotriene A-4 hydrolase (LTA4H) TTXZEAJ LKHA4_HUMAN Inhibitor [2]
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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
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References

1 Discovery of multitarget inhibitors by combining molecular docking with common pharmacophore matching. J Med Chem. 2008 Dec 25;51(24):7882-8.
2 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.