Details of the Drug

General Information of Drug (ID: DMA8R47)

Drug Name
N-n-heptyl-7-methoxytacrine hydrochloride
Synonyms CHEMBL1257767
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): 1 Molecular Weight (mw) 326.5
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H30N2O
IUPAC Name
N-heptyl-7-methoxy-1,2,3,4-tetrahydroacridin-9-amine
Canonical SMILES
CCCCCCCNC1=C2CCCCC2=NC3=C1C=C(C=C3)OC
InChI
InChI=1S/C21H30N2O/c1-3-4-5-6-9-14-22-21-17-10-7-8-11-19(17)23-20-13-12-16(24-2)15-18(20)21/h12-13,15H,3-11,14H2,1-2H3,(H,22,23)
InChIKey
XRCKCYUZWSKFGD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10496398
TTD ID
D0C0XU

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

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 Synthesis and in vitro evaluation of N-alkyl-7-methoxytacrine hydrochlorides as potential cholinesterase inhibitors in Alzheimer disease. Bioorg Med Chem Lett. 2010 Oct 15;20(20):6093-5.