Details of the Drug

General Information of Drug (ID: DMH9N2T)

Drug Name
Tacrine-indole hybrid derivative 2
Synonyms PMID27967267-Compound-17
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 491.6
Logarithm of the Partition Coefficient (xlogp) 6.5
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C31H33N5O
IUPAC Name
N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]-9H-pyrido[3,4-b]indole-3-carboxamide
Canonical SMILES
C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCCCCNC(=O)C4=NC=C5C(=C4)C6=CC=CC=C6N5
InChI
InChI=1S/C31H33N5O/c37-31(28-19-24-21-11-3-6-14-25(21)36-29(24)20-34-28)33-18-10-2-1-9-17-32-30-22-12-4-7-15-26(22)35-27-16-8-5-13-23(27)30/h3-4,6-7,11-12,14-15,19-20,36H,1-2,5,8-10,13,16-18H2,(H,32,35)(H,33,37)
InChIKey
OLKLOVAJULLISR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118717425
TTD ID
D0I7KU

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.