Details of the Drug

General Information of Drug (ID: DM89RN3)

Drug Name
3-[6-(benzylmethylamino)hexyloxy]xanthen-9-one
Synonyms CHEMBL390737; 3-[6-(benzylmethylamino)hexyloxy]xanthen-9-one
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) 415.5
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C27H29NO3
IUPAC Name
3-[6-[benzyl(methyl)amino]hexoxy]xanthen-9-one
Canonical SMILES
CN(CCCCCCOC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3O2)CC4=CC=CC=C4
InChI
InChI=1S/C27H29NO3/c1-28(20-21-11-5-4-6-12-21)17-9-2-3-10-18-30-22-15-16-24-26(19-22)31-25-14-8-7-13-23(25)27(24)29/h4-8,11-16,19H,2-3,9-10,17-18,20H2,1H3
InChIKey
NKJXMWCNCBVIAA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44421948
TTD ID
D0O8DZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [1]
Cholinesterase (BCHE) TTEB0GD CHLE_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
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cholinesterase inhibitors: SAR and enzyme inhibitory activity of 3-[omega-(benzylmethylamino)alkoxy]xanthen-9-ones. Bioorg Med Chem. 2007 Jan 1;15(1):575-85.