Details of the Drug

General Information of Drug (ID: DM9NMIO)

• Drug Name: 2-Bromo-N-(3-morpholinopropyl)nicotinamide
• Synonyms: CHEMBL598373; 2-Bromo-N-(3-morpholinopropyl)nicotinamide

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); 328.2
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C13H18BrN3O2
  IUPAC Name: 2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide
  Canonical SMILES: C1COCCN1CCCNC(=O)C2=C(N=CC=C2)Br
  InChI: InChI=1S/C13H18BrN3O2/c14-12-11(3-1-4-15-12)13(18)16-5-2-6-17-7-9-19-10-8-17/h1,3-4H,2,5-10H2,(H,16,18)
  InChIKey: ZMORGFKKKAMCBI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46233404
  TTD ID: D01JMW

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] Design of novel nicotinamides as potent and selective monoamine oxidase a inhibitors. Bioorg Med Chem. 2010 Feb 15;18(4):1659-64.