Details of the Drug

General Information of Drug (ID: DMQNXL1)

• Drug Name: 4,8-Dimethyl-7-(2'-oxocyclohexyloxy)coumarin
• Synonyms: CHEMBL488917; 4,8-dimethyl-7-((2-oxocyclohexyl)oxy)-2H-chromen-2-one; 4,8-dimethyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one; AC1N8LB1; MLS001213498; MolPort-000-837-574; HMS2863H04; STL528052; BDBM50246220; AKOS030497124; MCULE-3956285825; SMR000540525; 4,8-Dimethyl-7-(2''-oxocyclohexyloxy)coumarin; 4,8-dimethyl-7-(2-oxocyclohexyl)oxychromen-2-one

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); 286.32
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C17H18O4
  IUPAC Name: 4,8-dimethyl-7-(2-oxocyclohexyl)oxychromen-2-one
  Canonical SMILES: CC1=CC(=O)OC2=C1C=CC(=C2C)OC3CCCCC3=O
  InChI: InChI=1S/C17H18O4/c1-10-9-16(19)21-17-11(2)14(8-7-12(10)17)20-15-6-4-3-5-13(15)18/h7-9,15H,3-6H2,1-2H3
  InChIKey: WRTZCCCOMNOONZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 4297278
  TTD ID: D01LUB

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]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_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 B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07
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.