Details of the Drug

General Information of Drug (ID: DMQ3K5B)

Drug Name
Tacrine-indole hybrid derivative 1
Synonyms PMID27967267-Compound-16
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 483.6
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C30H37N5O
IUPAC Name
(2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide
Canonical SMILES
C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCCCCNC(=O)[C@H](CC4=CNC5=CC=CC=C54)N
InChI
InChI=1S/C30H37N5O/c31-25(19-21-20-34-26-14-6-3-11-22(21)26)30(36)33-18-10-2-1-9-17-32-29-23-12-4-7-15-27(23)35-28-16-8-5-13-24(28)29/h3-4,6-7,11-12,14-15,20,25,34H,1-2,5,8-10,13,16-19,31H2,(H,32,35)(H,33,36)/t25-/m0/s1
InChIKey
KADKUQSSIRPDHT-VWLOTQADSA-N
Cross-matching ID
PubChem CID
118717433
TTD ID
D0G9HY

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]
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 Recent advances in acetylcholinesterase Inhibitors and Reactivators: an update on the patent literature (2012-2015).Expert Opin Ther Pat. 2017 Apr;27(4):455-476.