Details of the Drug

General Information of Drug (ID: DMU73F0)

Drug Name
Bifemelane
Synonyms Alnert; Celeport; E-0687; MCI-2016; SON-216
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Terminated [1]
ATC Code
N06AX08: Bifemelane
N06AX: Other antidepressants
N06A: ANTIDEPRESSANTS
N06: PSYCHOANALEPTICS
N: NERVOUS SYSTEM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 269.4
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H23NO
IUPAC Name
4-(2-benzylphenoxy)-N-methylbutan-1-amine
Canonical SMILES
CNCCCCOC1=CC=CC=C1CC2=CC=CC=C2
InChI
InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3
InChIKey
QSQQPMHPCBLLGX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2377
ChEBI ID
CHEMBL92338
CAS Number
90293-01-9
UNII
Z4501GN13G
DrugBank ID
DB13550
TTD ID
D02CGY
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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 Modulator [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Alzheimer disease
ICD Disease Classification 8A20
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 4-(O-benzylphenoxy)-N-methylbutylamine (bifemelane) and other 4-(O-benzylphenoxy)-N-methylalkylamines as new inhibitors of type A and B monoamine oxidase. J Neurochem. 1988 Jan;50(1):243-7.