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
Structure
3D MOL 2D MOL
#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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.