Details of the Drug

General Information of Drug (ID: DMIBAM2)

• Drug Name: 3-(4-o-Tolylpiperazine-1-carbonyl)coumarin
• Synonyms: CHEMBL509131; AC1PLLS0; 3-(4-o-Tolylpiperazine-1-carbonyl)coumarin; BDBM50244558; AKOS002932058

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 348.4
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C21H20N2O3
  IUPAC Name: 3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one
  Canonical SMILES: CC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4OC3=O
  InChI: InChI=1S/C21H20N2O3/c1-15-6-2-4-8-18(15)22-10-12-23(13-11-22)20(24)17-14-16-7-3-5-9-19(16)26-21(17)25/h2-9,14H,10-13H2,1H3
  InChIKey: IVCTUFTWYWRJLW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9153545
  TTD ID: D08WRG

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 Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Acetylcholinesterase (AChE)	DTT	ACHE	6.39E-02	-1.07	-1.15

References

• [1] Design, synthesis, and acetylcholinesterase inhibitory activity of novel coumarin analogues. Bioorg Med Chem. 2008 Sep 1;16(17):8011-21.