Details of the Drug

General Information of Drug (ID: DM287UO)

Drug Name
3-[11-(benzylmethylamino)undecyloxy]xanthen-9-one
Synonyms CHEMBL224347; 3-[11-(benzylmethylamino)undecyloxy]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) 485.7
Logarithm of the Partition Coefficient (xlogp) 8.6
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C32H39NO3
IUPAC Name
3-[11-[benzyl(methyl)amino]undecoxy]xanthen-9-one
Canonical SMILES
CN(CCCCCCCCCCCOC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3O2)CC4=CC=CC=C4
InChI
InChI=1S/C32H39NO3/c1-33(25-26-16-10-9-11-17-26)22-14-7-5-3-2-4-6-8-15-23-35-27-20-21-29-31(24-27)36-30-19-13-12-18-28(30)32(29)34/h9-13,16-21,24H,2-8,14-15,22-23,25H2,1H3
InChIKey
GQHNOERJFAPKTD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44421960
TTD ID
D05GPI

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.