Details of the Drug

General Information of Drug (ID: DM51FL9)

• Drug Name: 8-Bromo-6-methyl-3-(4'-methoxyphenyl)coumarin
• Synonyms: CHEMBL1221980; SCHEMBL17857193; BDBM50324964

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); 345.2
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C17H13BrO3
  IUPAC Name: 8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one
  Canonical SMILES: CC1=CC2=C(C(=C1)Br)OC(=O)C(=C2)C3=CC=C(C=C3)OC
  InChI: InChI=1S/C17H13BrO3/c1-10-7-12-9-14(11-3-5-13(20-2)6-4-11)17(19)21-16(12)15(18)8-10/h3-9H,1-2H3
  InChIKey: QMFYGKBIXCRXNB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46933990
  TTD ID: D0H3RQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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

References

• [1] New halogenated 3-phenylcoumarins as potent and selective MAO-B inhibitors. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5157-60.