Details of the Drug

General Information of Drug (ID: DMLAVES)

• Drug Name: Y-29794
• Synonyms: Y-29794; Y 29794; 129184-48-1; CHEMBL294803; Y29794; AC1L50AM; AC1Q5D6Y; SCHEMBL195545; ZINC3803304; BDBM50038881; 2-(8-Dimethylaminooctylthio)-6-isopropyl-3-pyridyl-2-thienyl ketone citrate; methanone,(2-((8-(dimethylamino)octyl)thio)-6-(1-methylethyl)-3-pyridinyl)-2-thienyl-; KB-81512; BRD-K48449073-034-01-9; [2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-ylpyridin-3-yl]-thiophen-2-ylmethanone; Methanone, (2-((8-(dimethylamino)octyl)thio)-6-(1-methylethyl)-3-pyridinyl)-2-thienyl-
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 418.7
  Logarithm of the Partition Coefficient (xlogp); 6.8
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C23H34N2OS2
  IUPAC Name: [2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-ylpyridin-3-yl]-thiophen-2-ylmethanone
  Canonical SMILES: CC(C)C1=NC(=C(C=C1)C(=O)C2=CC=CS2)SCCCCCCCCN(C)C
  InChI: InChI=1S/C23H34N2OS2/c1-18(2)20-14-13-19(22(26)21-12-11-17-27-21)23(24-20)28-16-10-8-6-5-7-9-15-25(3)4/h11-14,17-18H,5-10,15-16H2,1-4H3
  InChIKey: HAGHKJDWBDSFKC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 195609
  CAS Number: 129184-48-1
  TTD ID: D0M8AS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prolyl endopeptidase (PREP)	TTNGKET	PPCE_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prolyl endopeptidase (PREP)	DTT	PREP	5.70E-01	-0.09	-0.33

References

• [1] Inhibitors of prolyl oligopeptidases for the therapy of human diseases: defining diseases and inhibitors. J Med Chem. 2010 May 13;53(9):3423-38.