Details of the Drug

General Information of Drug (ID: DM2CBNG)

Drug Name

N-(naphthalen-1-yl)benzo[d]isoxazol-3-amine

Synonyms

CHEMBL565960; N-(naphthalen-1-yl)benzo[d]isoxazol-3-amine

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)

260.29

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H12N2O
IUPAC Name: N-naphthalen-1-yl-1,2-benzoxazol-3-amine
Canonical SMILES: C1=CC=C2C(=C1)C=CC=C2NC3=NOC4=CC=CC=C43
InChI: InChI=1S/C17H12N2O/c1-2-8-13-12(6-1)7-5-10-15(13)18-17-14-9-3-4-11-16(14)20-19-17/h1-11H,(H,18,19)
InChIKey: SOIDHQDYGYBXPJ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Soluble epoxide hydrolase (EPHX2)	TT7WVHI	HYES_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Soluble epoxide hydrolase (EPHX2)	DTT	EPHX2	8.78E-01	-0.1	-0.27
Soluble epoxide hydrolase (EPHX2)	DTT	EPHX2	4.40E-02	-0.18	-0.42

Molecular Expression Atlas (MEA)

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References

1	A strategy of employing aminoheterocycles as amide mimics to identify novel, potent and bioavailable soluble epoxide hydrolase inhibitors. Bioorg Med Chem Lett. 2009 Oct 1;19(19):5716-21.