Details of the Drug

General Information of Drug (ID: DMWFD5C)

• Drug Name: 3,3-Diethyl-1-(pyridin-3-yl)azetidine-2,4-dione
• Synonyms: 3,3-Diethyl-1-(pyridin-3-yl)azetidine-2,4-dione; CHEMBL566906; BDBM50303356

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); 218.25
  Logarithm of the Partition Coefficient (xlogp); 1.5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C12H14N2O2
  IUPAC Name: 3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione
  Canonical SMILES: CCC1(C(=O)N(C1=O)C2=CN=CC=C2)CC
  InChI: InChI=1S/C12H14N2O2/c1-3-12(4-2)10(15)14(11(12)16)9-6-5-7-13-8-9/h5-8H,3-4H2,1-2H3
  InChIKey: OHEZXQVPDSACCJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44626811
  TTD ID: D0A5ZF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neutrophil elastase (NE)	TTPLTSQ	ELNE_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
Neutrophil elastase (NE)	DTT	ELANE	2.35E-01	-0.55	-0.82

References

• [1] 4-Oxo-beta-lactams (azetidine-2,4-diones) are potent and selective inhibitors of human leukocyte elastase. J Med Chem. 2010 Jan 14;53(1):241-53.