Details of the Drug

General Information of Drug (ID: DMVNC1R)

Drug Name

Bis-7-tacrine

Synonyms

Bis(7)-tacrine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

492.7

Logarithm of the Partition Coefficient (xlogp)

8.5

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C33H40N4
IUPAC Name: N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
Canonical SMILES: C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCCCCCNC4=C5CCCCC5=NC6=CC=CC=C64
InChI: InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
InChIKey: ITZOKHKOFJOBFS-UHFFFAOYSA-N

Cross-matching ID

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]
Beta-secretase (BACE)	TT8JRS7	NOUNIPROTAC	Inhibitor	[2]
Cholinesterase (BCHE)	TTEB0GD	CHLE_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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)

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References

1	Design, synthesis and evaluation of 2,4-disubstituted pyrimidines as cholinesterase inhibitors. Bioorg Med Chem Lett. 2010 Jun 15;20(12):3606-9.
2	Pyrano[3,2-c]quinoline-6-chlorotacrine hybrids as a novel family of acetylcholinesterase- and beta-amyloid-directed anti-Alzheimer compounds. J Med Chem. 2009 Sep 10;52(17):5365-79.