Details of the Drug

General Information of Drug (ID: DM2ZQBS)

Drug Name

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

Synonyms

CHEMBL565950; N-(biphenyl-3-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): 1

Molecular Weight (mw)

286.3

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H14N2O
IUPAC Name: N-(3-phenylphenyl)-1,2-benzoxazol-3-amine
Canonical SMILES: C1=CC=C(C=C1)C2=CC(=CC=C2)NC3=NOC4=CC=CC=C43
InChI: InChI=1S/C19H14N2O/c1-2-7-14(8-3-1)15-9-6-10-16(13-15)20-19-17-11-4-5-12-18(17)22-21-19/h1-13H,(H,20,21)
InChIKey: RPYFHXRGVNEECB-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.