Details of the Drug

General Information of Drug (ID: DMKTZSY)

Drug Name
1-(2'-chlorophenyl)penta-1,4-dien-3-one
Synonyms CHEMBL224976; BDBM50177103; 1,4-Pentadien-3-one, 1-(2-chlorophenyl)-; 1-(2''-chlorophenyl)penta-1,4-dien-3-one
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) 192.64
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C11H9ClO
IUPAC Name
(1E)-1-(2-chlorophenyl)penta-1,4-dien-3-one
Canonical SMILES
C=CC(=O)/C=C/C1=CC=CC=C1Cl
InChI
InChI=1S/C11H9ClO/c1-2-10(13)8-7-9-5-3-4-6-11(9)12/h2-8H,1H2/b8-7+
InChIKey
DIYSCNLXRVKMMK-BQYQJAHWSA-N
Cross-matching ID
PubChem CID
11665560
TTD ID
D0I8HK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutathione reductase (GR) TTEP6RV GSHR_HUMAN Inhibitor [1]
Trypanosoma Trypanothione reductase (Trypano TPR) TTRTKPV TYTR_TRYBB Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Irreversible inactivation of trypanothione reductase by unsaturated Mannich bases: a divinyl ketone as key intermediate. J Med Chem. 2005 Nov 17;48(23):7400-10.