Details of the Drug

General Information of Drug (ID: DM54OKX)

Drug Name
Thenoyltrifluoroacetone
Synonyms thenoyl trifluoro acetone; MolPort-001-660-116; STK312921; AKOS005437067; ST45092067; (2E)-1,1,1-trifluoro-4-oxo-4-(thiophen-2-yl)but-2-en-2-olate
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) 222.19
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C8H5F3O2S
IUPAC Name
4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
Canonical SMILES
C1=CSC(=C1)C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
InChIKey
TXBBUSUXYMIVOS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5601
CAS Number
326-91-0
DrugBank ID
DB04795
TTD ID
D0F4QX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Liver carboxylesterase (CES1) TTMF541 EST1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Autophagy protein 5 (ATG5) OT4T5SMS ATG5_HUMAN Drug Response [2]
Beclin-1 (BECN1) OT4X293M BECN1_HUMAN Gene/Protein Processing [2]
Leptin (LEP) OT5Q7ODW LEP_HUMAN Protein Interaction/Cellular Processes [3]
Serine/threonine-protein kinase ULK1 OTXNP0N5 ULK1_HUMAN Gene/Protein Processing [4]
Superoxide dismutase , mitochondrial (SOD2) OTIWXGZ9 SODM_HUMAN Drug Response [2]
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
Liver carboxylesterase (CES1) DTT CES1 3.82E-08 1.86 1.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Zhang JG, Fariss MW: Thenoyltrifluoroacetone, a potent inhibitor of carboxylesterase activity. Biochem Pharmacol. 2002 Feb 15;63(4):751-4.
2 Mitochondrial electron-transport-chain inhibitors of complexes I and II induce autophagic cell death mediated by reactive oxygen species. J Cell Sci. 2007 Dec 1;120(Pt 23):4155-66. doi: 10.1242/jcs.011163.
3 Leptin induces mitochondrial superoxide production and monocyte chemoattractant protein-1 expression in aortic endothelial cells by increasing fatty acid oxidation via protein kinase A. J Biol Chem. 2001 Jul 6;276(27):25096-100. doi: 10.1074/jbc.M007383200. Epub 2001 May 7.
4 Suppressed translation and ULK1 degradation as potential mechanisms of autophagy limitation under prolonged starvation. Autophagy. 2016 Nov;12(11):2085-2097. doi: 10.1080/15548627.2016.1226733. Epub 2016 Sep 14.