Details of the Drug

General Information of Drug (ID: DMDBK6O)

Drug Name
Isochroman-4-ketone derivative 1
Synonyms PMID29757691-Compound-9
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 406.4
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H21FNO4+
IUPAC Name
(3Z)-3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one
Canonical SMILES
COC1=C(C2=C(C=C1)C(=O)/C(=C/C3=CC=[N+](C=C3)CC4=CC=C(C=C4)F)/OC2)OC
InChI
InChI=1S/C24H21FNO4/c1-28-21-8-7-19-20(24(21)29-2)15-30-22(23(19)27)13-16-9-11-26(12-10-16)14-17-3-5-18(25)6-4-17/h3-13H,14-15H2,1-2H3/q+1/b22-13-
InChIKey
WLIFEPXXMAJAQJ-XKZIYDEJSA-N
Cross-matching ID
PubChem CID
122193616
TTD ID
D0OE6G

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

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 A patent review of butyrylcholinesterase inhibitors and reactivators 2010-2017.Expert Opin Ther Pat. 2018 Jun;28(6):455-465.