Details of the Drug

General Information of Drug (ID: DM9KVHQ)

Drug Name
3-[12-(benzylmethylamino)dodecyloxy]xanthen-9-one
Synonyms CHEMBL224555; 3-[12-(benzylmethylamino)dodecyloxy]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) 499.7
Logarithm of the Partition Coefficient (xlogp) 9.1
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C33H41NO3
IUPAC Name
3-[12-[benzyl(methyl)amino]dodecoxy]xanthen-9-one
Canonical SMILES
CN(CCCCCCCCCCCCOC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3O2)CC4=CC=CC=C4
InChI
InChI=1S/C33H41NO3/c1-34(26-27-17-11-10-12-18-27)23-15-8-6-4-2-3-5-7-9-16-24-36-28-21-22-30-32(25-28)37-31-20-14-13-19-29(31)33(30)35/h10-14,17-22,25H,2-9,15-16,23-24,26H2,1H3
InChIKey
JLVUWPGHBWDHKA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16066832
TTD ID
D0O8LK

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.