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]
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
PubChem CID
45484885
TTD ID
D00HAZ

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]
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
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) Jump to Detail Molecular Expression Atlas of This Drug

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.