General Information of Drug (ID: DMLQJ64)

Drug Name
3-Decanoyl-4-hydroxy-6-nonyl-pyran-2-one
Synonyms CHEMBL7958; 3-Decanoyl-4-hydroxy-6-nonyl-pyran-2-one; SCHEMBL10337595
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): 2 Molecular Weight (mw) 392.6
Logarithm of the Partition Coefficient (xlogp) 9.1
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H40O4
IUPAC Name
3-decanoyl-4-hydroxy-6-nonylpyran-2-one
Canonical SMILES
CCCCCCCCCC1=CC(=C(C(=O)O1)C(=O)CCCCCCCCC)O
InChI
InChI=1S/C24H40O4/c1-3-5-7-9-11-13-15-17-20-19-22(26)23(24(27)28-20)21(25)18-16-14-12-10-8-6-4-2/h19,26H,3-18H2,1-2H3
InChIKey
FFXYZCMDXPBYIG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
54736658
TTD ID
D0PQ8B

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 Inhibition of human sputum elastase by substituted 2-pyrones. J Med Chem. 1987 Jun;30(6):1017-23.