Details of the Drug

General Information of Drug (ID: DMKC6L8)

• Drug Name: 3,4-Benzo-7-acetonyloxy-8-methylcoumarin
• Synonyms: 4-Methyl-3-(2-oxopropoxy)-6H-benzo[c]chromen-6-one; 307551-49-1; CHEMBL488072; CHEMBRDG-BB 6146055; CBMicro_001512; AC1LDVAV; 3,4-Benzo-7-acetonyloxy-8-methylcoumarin; ZINC83619; MolPort-000-689-004; ZX-CM016545; SMSF0015505; STL457381; BDBM50246269; AKOS002377781; MCULE-6636508935; CB03255; ACM307551491; AJ-10649; BIM-0001590.P001; W-9060; 4-methyl-3-(2-oxopropoxy)benzo[c]chromen-6-one; SR-01000229085

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); 282.29
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C17H14O4
  IUPAC Name: 4-methyl-3-(2-oxopropoxy)benzo[c]chromen-6-one
  Canonical SMILES: CC1=C(C=CC2=C1OC(=O)C3=CC=CC=C23)OCC(=O)C
  InChI: InChI=1S/C17H14O4/c1-10(18)9-20-15-8-7-13-12-5-3-4-6-14(12)17(19)21-16(13)11(15)2/h3-8H,9H2,1-2H3
  InChIKey: VNVLPLZRLNYOQH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 701990
  TTD ID: D0Y1XS

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] Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors. J Med Chem. 2008 Nov 13;51(21):6740-51.