Details of the Drug

General Information of Drug (ID: DM8T2OX)

• Drug Name: 3-(butylthio)-1,1,1-trifluoropropan-2-one
• Synonyms: 3-Butylsulfanyl-1,1,1-trifluoropropan-2-one; 34509-08-5; CHEMBL402615; 3-(butylthio)-1,1,1-trifluoropropan-2-one; AC1L4AHE; 3-butylsulfanyl-1,1,1-trifluoro-propan-2-one; CTK1C3366; DTXSID90188068; BDBM50371973

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); 200.22
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C7H11F3OS
  IUPAC Name: 3-butylsulfanyl-1,1,1-trifluoropropan-2-one
  Canonical SMILES: CCCCSCC(=O)C(F)(F)F
  InChI: InChI=1S/C7H11F3OS/c1-2-3-4-12-5-6(11)7(8,9)10/h2-5H2,1H3
  InChIKey: PEBSSHOGFAFMQB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 182197
  CAS Number: 34509-08-5
  TTD ID: D0FO4J

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]

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

References

• [1] Influence of sulfur oxidation state and steric bulk upon trifluoromethyl ketone (TFK) binding kinetics to carboxylesterases and fatty acid amide hy... Bioorg Med Chem. 2008 Feb 15;16(4):2114-30.