Details of the Drug

General Information of Drug (ID: DME50RZ)

Drug Name
2-(benzyloxy)naphthalene
Synonyms
Benzyl 2-naphthyl ether; 613-62-7; 2-(benzyloxy)naphthalene; 2-Benzyloxynaphthalene; Naphthalene, 2-(phenylmethoxy)-; 2-(phenylmethoxy)naphthalene; 2-Benzyloxy-naphthalene; 2-phenylmethoxynaphthalene; CHEMBL146439; Q-200695; 2-(Phenylmethoxy)-naphthalene; Benzyl2-naphthylether; 2-Phenylmethoxy naphthalenen; b-naphthylbenzyl ether; ss-Naphtholbenzylaether; benzyl-2-naphthylether; ACMC-209mru; AI3-00945; AC1L3VTE; beta-naphthyl benzyl ether; EC 405-490-3; SCHEMBL51460; KSC493E6R; CTK3J3268; DTXSID80210201; MolPort-002-476-516
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) 234.29
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C17H14O
IUPAC Name
2-phenylmethoxynaphthalene
Canonical SMILES
C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2
InChIKey
WLTCCDHHWYAMCG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
123080
ChEBI ID
CHEMBL146439
CAS Number
613-62-7
TTD ID
D07TWV
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
LOX-5 messenger RNA (ALOX5 mRNA) TTSJ6Q4 LOX5_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Nuclear receptor subfamily 1 group I member 3 (NR1I3) OTS3SGH7 NR1I3_HUMAN Gene/Protein Processing [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
LOX-5 messenger RNA (ALOX5 mRNA) DTT ALOX5 9.43E-03 0.14 0.28
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Bioactivity-guided mapping and navigation of chemical space. Nat Chem Biol. 2009 Aug;5(8):585-92.
2 Agonistic effects of diverse xenobiotics on the constitutive androstane receptor as detected in a recombinant yeast-cell assay. Toxicol In Vitro. 2018 Feb;46:335-349. doi: 10.1016/j.tiv.2017.09.014. Epub 2017 Sep 18.