Details of the Drug

General Information of Drug (ID: DMDV0MP)

• Drug Name: Tetra-hydro-isoquinoline derivative 4
• Synonyms: PMID29757691-Compound-5d
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 378.5
  Topological Polar Surface Area (xlogp); 4
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C24H30N2O2
  IUPAC Name: 7-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexoxy]-3,4-dihydro-1H-quinolin-2-one
  Canonical SMILES: C1CC(=O)NC2=C1C=CC(=C2)OCCCCCCN3CCC4=CC=CC=C4C3
  InChI: InChI=1S/C24H30N2O2/c27-24-12-10-20-9-11-22(17-23(20)25-24)28-16-6-2-1-5-14-26-15-13-19-7-3-4-8-21(19)18-26/h3-4,7-9,11,17H,1-2,5-6,10,12-16,18H2,(H,25,27)
  InChIKey: BIIFFVLUGVJJJX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 137652717
  TTD ID: D0R6RT

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 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

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