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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 418.7
Topological Polar Surface Area (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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.
2 Baicalin, a prodrug able to reach the CNS, is a prolyl oligopeptidase inhibitor. Bioorg Med Chem. 2008 Aug 1;16(15):7516-24.
3 The effects of ALV003 pre-digestion of gluten on immune response and symptoms in celiac disease in vivo. Clin Immunol. 2010 Mar;134(3):289-95.
4 ONO-1603, a potential antidementia drug, shows neuroprotective effects and increases m3-muscarinic receptor mRNA levels in differentiating rat cerebellar granule neurons. Neurosci Lett. 1996 Aug 23;214(2-3):151-4.
5 Effect of S 17092, a novel prolyl endopeptidase inhibitor, on substance P and alpha-melanocyte-stimulating hormone breakdown in the rat brain. J Neurochem. 2003 Mar;84(5):919-29.
6 A novel prolyl endopeptidase inhibitor, JTP-4819, with potential for treating Alzheimer's disease. Behav Brain Res. 1997 Feb;83(1-2):147-51.
7 Z-321, a prolyl endopeptidase inhibitor, augments the potentiation of synaptic transmission in rat hippocampal slices. Behav Brain Res. 1997 Feb;83(1-2):213-6.
8 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
9 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.