Details of the Drug

General Information of Drug (ID: DMZSBU5)

Drug Name
3-[9-(benzylmethylamino)nonyloxy]xanthen-9-one
Synonyms CHEMBL427090; 3-[9-(benzylmethylamino)nonyloxy]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) 457.6
Logarithm of the Partition Coefficient (xlogp) 7.5
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C30H35NO3
IUPAC Name
3-[9-[benzyl(methyl)amino]nonoxy]xanthen-9-one
Canonical SMILES
CN(CCCCCCCCCOC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3O2)CC4=CC=CC=C4
InChI
InChI=1S/C30H35NO3/c1-31(23-24-14-8-7-9-15-24)20-12-5-3-2-4-6-13-21-33-25-18-19-27-29(22-25)34-28-17-11-10-16-26(28)30(27)32/h7-11,14-19,22H,2-6,12-13,20-21,23H2,1H3
InChIKey
QDYNPKJXQNLYFL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44421955
TTD ID
D0AQ3K

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.