Details of the Drug

General Information of Drug (ID: DMCZA45)

Drug Name
Tetra-hydro-isoquinoline derivative 3
Synonyms PMID29757691-Compound-5c
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 364.5
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C23H28N2O2
IUPAC Name
7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentoxy]-3,4-dihydro-1H-quinolin-2-one
Canonical SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCCCN3CCC4=CC=CC=C4C3
InChI
InChI=1S/C23H28N2O2/c26-23-11-9-19-8-10-21(16-22(19)24-23)27-15-5-1-4-13-25-14-12-18-6-2-3-7-20(18)17-25/h2-3,6-8,10,16H,1,4-5,9,11-15,17H2,(H,24,26)
InChIKey
MANGBYSAGCIUHY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
137653313
TTD ID
D02EME

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.