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]
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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
CAS Number: 613-62-7
TTD ID: D07TWV

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]

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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 Interaction Atlas (MIA)

MIA Detail

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
LOX-5 messenger RNA (ALOX5 mRNA)	DTT	ALOX5	9.43E-03	0.14	0.28

Molecular Expression Atlas (MEA)

MEA Detail

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.