Details of the Drug

General Information of Drug (ID: DMYSNQO)

• Drug Name: 7-acetonyloxy-3-acetylamino-8-methoxycoumarin
• Synonyms: CHEMBL201250; 7-acetonyloxy-3-acetylamino-8-methoxycoumarin; CTK6J4706; BDBM50181853; AKOS015965518; N-[8-Methoxy-2-oxo-7-(2-oxo-propoxy; N-(8-methoxy-2-oxo-7-(2-oxopropoxy)-2H-chromen-3-yl)acetamide

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); 305.28
  Logarithm of the Partition Coefficient (xlogp); 1
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C15H15NO6
  IUPAC Name: N-[8-methoxy-2-oxo-7-(2-oxopropoxy)chromen-3-yl]acetamide
  Canonical SMILES: CC(=O)COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C)OC
  InChI: InChI=1S/C15H15NO6/c1-8(17)7-21-12-5-4-10-6-11(16-9(2)18)15(19)22-13(10)14(12)20-3/h4-6H,7H2,1-3H3,(H,16,18)
  InChIKey: BPSQKFACFYVPBO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11623661
  TTD ID: D0R4PR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_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
Monoamine oxidase type A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

References

• [1] A QSAR model for in silico screening of MAO-A inhibitors. Prediction, synthesis, and biological assay of novel coumarins. J Med Chem. 2006 Feb 9;49(3):1149-56.