Details of the Drug

General Information of Drug (ID: DMB8Q7T)

• Drug Name: 3-Ethyl-3-isobutyl-1-phenylazetidine-2,4-dione
• Synonyms: CHEMBL566475; 3-Ethyl-3-isobutyl-1-phenylazetidine-2,4-dione

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); 245.32
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C15H19NO2
  IUPAC Name: 3-ethyl-3-(2-methylpropyl)-1-phenylazetidine-2,4-dione
  Canonical SMILES: CCC1(C(=O)N(C1=O)C2=CC=CC=C2)CC(C)C
  InChI: InChI=1S/C15H19NO2/c1-4-15(10-11(2)3)13(17)16(14(15)18)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
  InChIKey: IDCYZOAEGDFOSJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44626814
  TTD ID: D04ODG

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.