Details of the Drug

General Information of Drug (ID: DML86IO)

Drug Name
Tetra-hydro-isoquinoline derivative 1
Synonyms PMID29757691-Compound-5a
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 336.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H24N2O2
IUPAC Name
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
Canonical SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCN3CCC4=CC=CC=C4C3
InChI
InChI=1S/C21H24N2O2/c24-21-9-7-17-6-8-19(14-20(17)22-21)25-13-3-11-23-12-10-16-4-1-2-5-18(16)15-23/h1-2,4-6,8,14H,3,7,9-13,15H2,(H,22,24)
InChIKey
VUVLHXICIKCCTI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46829776
TTD ID
D04AXC

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]
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [1]
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_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
Monoamine oxidase type B (MAO-B) DTT MAOB 9.83E-01 0.04 0.19
Monoamine oxidase type A (MAO-A) DTT MAOA 6.93E-01 -0.36 -0.41
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.