Details of the Drug

General Information of Drug (ID: DM7TPBF)

Drug Name
PMID29757691-Compound-7
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 494
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H32ClN3O3
IUPAC Name
(E)-N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
Canonical SMILES
C1CCC2=NC3=C(C=CC(=C3)Cl)C(=C2C1)NCCCCCCNC(=O)/C=C/C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C28H32ClN3O3/c29-20-11-12-22-24(18-20)32-23-8-4-3-7-21(23)28(22)31-16-6-2-1-5-15-30-27(35)14-10-19-9-13-25(33)26(34)17-19/h9-14,17-18,33-34H,1-8,15-16H2,(H,30,35)(H,31,32)/b14-10+
InChIKey
PBISLIYZMJMPKF-GXDHUFHOSA-N
Cross-matching ID
PubChem CID
71451207
TTD ID
D0W9OC

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

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 A patent review of butyrylcholinesterase inhibitors and reactivators 2010-2017.Expert Opin Ther Pat. 2018 Jun;28(6):455-465.