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
Topological Polar Surface Area (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
CAS Number
72490-14-3
TTD ID
D02AYI

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.
3 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
4 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5 BAY x 1005 attenuates atherosclerosis in apoE/LDLR - double knockout mice. J Physiol Pharmacol. 2007 Sep;58(3):583-8.
6 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
7 Identification of a potent, selective, and orally active leukotriene a4 hydrolase inhibitor with anti-inflammatory activity. J Med Chem. 2008 Jul 24;51(14):4150-69.
8 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
9 Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase. Bioorg Med Chem. 2008 May 1;16(9):4963-83.
10 D-Tyrosine as a chiral precusor to potent inhibitors of human nonpancreatic secretory phospholipase A2 (IIa) with antiinflammatory activity. Chembiochem. 2003 Mar 3;4(2-3):181-5.
11 A new cacospongionolide inhibitor of human secretory phospholipase A2 from the Tyrrhenian sponge Fasciospongia cavernosa and absolute configuration... J Nat Prod. 1998 Jul;61(7):931-5.
12 New sesquiterpene derivatives from the sponge Dysidea species with a selective inhibitor profile against human phospholipase A2 and other leukocyte... J Nat Prod. 2001 May;64(5):612-5.