Details of the Drug

General Information of Drug (ID: DMBHUP3)

Drug Name
3-[10-(benzylmethylamino)decyloxy]xanthen-9-one
Synonyms CHEMBL390598; 3-[10-(benzylmethylamino)decyloxy]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): 2 Molecular Weight (mw) 471.6
Logarithm of the Partition Coefficient (xlogp) 8.1
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C31H37NO3
IUPAC Name
3-[10-[benzyl(methyl)amino]decoxy]xanthen-9-one
Canonical SMILES
CN(CCCCCCCCCCOC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3O2)CC4=CC=CC=C4
InChI
InChI=1S/C31H37NO3/c1-32(24-25-15-9-8-10-16-25)21-13-6-4-2-3-5-7-14-22-34-26-19-20-28-30(23-26)35-29-18-12-11-17-27(29)31(28)33/h8-12,15-20,23H,2-7,13-14,21-22,24H2,1H3
InChIKey
YOTLTNQICYMZSI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44421959
TTD ID
D02XHM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cholinesterase (BCHE) TTEB0GD CHLE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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.