Details of the Drug

General Information of Drug (ID: DMN9WZ3)

Drug Name
N-Benzyl-(6-butoxy-2-naphthyl)-2-aminopropane
Synonyms CHEMBL456005; N-Benzyl-(6-butoxy-2-naphthyl)-2-aminopropane
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): 1 Molecular Weight (mw) 347.5
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C24H29NO
IUPAC Name
N-benzyl-1-(6-butoxynaphthalen-2-yl)propan-2-amine
Canonical SMILES
CCCCOC1=CC2=C(C=C1)C=C(C=C2)CC(C)NCC3=CC=CC=C3
InChI
InChI=1S/C24H29NO/c1-3-4-14-26-24-13-12-22-16-21(10-11-23(22)17-24)15-19(2)25-18-20-8-6-5-7-9-20/h5-13,16-17,19,25H,3-4,14-15,18H2,1-2H3
InChIKey
YIPJGAAYIMEAQI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44590783
TTD ID
D02AQG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_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
Monoamine oxidase type A (MAO-A) DTT MAOA 8.14E-01 0.05 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Naphthylisopropylamine and N-benzylamphetamine derivatives as monoamine oxidase inhibitors. Bioorg Med Chem. 2009 Mar 15;17(6):2452-60.