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
  ChEBI ID: CHEMBL294803
  CAS Number: 129184-48-1
  TTD ID: D0M8AS
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.