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
ChEBI ID
CHEMBL3343931
TTD ID
D0G9HY
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.