Details of the Drug

General Information of Drug (ID: DMYR1K8)

• Drug Name: S-17092-1
• Synonyms: NXSXRIHXEQSYEZ-KNJMJIDISA-N; S 17092; CHEMBL1086968; 176797-26-5; S-17092; s17092; SCHEMBL194654; GTPL6565; DTXSID70433003; ZINC3825778; BDBM50316818; NCGC00485216-01; S 17092, > ((2S,3aS,7aS)-1-((1R,2R)-2-phenylcyclopropanecarbonyl)octahydro-1H-indol-2-yl)(thiazolidin-3-yl)methanone; (2S,3aS,7aS)-1-(((R,R)-2-Phenylcyclopropyl)carbonyl)-2-((thiazolidin-3-yl)carbonyl)octahydro-1H-indole; [(2S,3aS,7aS)-Octahydro-1-[[(1R,2R)-2-phenylcyclopropyl]carbonyl]-1H-indol-2-yl]-3-thiazolidinyl--methanone; S-17092 (undefined isomer); (2S,3aS,7aS)-1-[(1R,2R)-2-Phenylcyclopropylcarbonyl]-2-(thiazolidin-3-ylcarbonyl)perhydroindole

Indication

Disease Entry	ICD 11	Status	REF
Cognitive impairment	6D71	Phase 1	[1]
Non-small-cell lung cancer	2C25.Y	Clinical trial	[2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 384.5
  Topological Polar Surface Area (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C22H28N2O2S
  IUPAC Name: [(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
  Canonical SMILES: C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@@H]3C[C@H]3C4=CC=CC=C4)C(=O)N5CCSC5
  InChI: InChI=1S/C22H28N2O2S/c25-21(18-13-17(18)15-6-2-1-3-7-15)24-19-9-5-4-8-16(19)12-20(24)22(26)23-10-11-27-14-23/h1-3,6-7,16-20H,4-5,8-14H2/t16-,17-,18+,19-,20-/m0/s1
  InChIKey: NXSXRIHXEQSYEZ-KNJMJIDISA-N
• Cross-matching ID:
  PubChem CID: 9929984
  CAS Number: 176797-26-5
  TTD ID: D09RJN

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	[3], [4]

Molecular Expression Atlas of This Drug

• The Studied Disease: Cognitive impairment
• ICD Disease Classification: 6D71

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] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800011104)
• [2] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6565).
• [3] 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.
• [4] Inhibitors of prolyl oligopeptidases for the therapy of human diseases: defining diseases and inhibitors. J Med Chem. 2010 May 13;53(9):3423-38.
• [5] Baicalin, a prodrug able to reach the CNS, is a prolyl oligopeptidase inhibitor. Bioorg Med Chem. 2008 Aug 1;16(15):7516-24.
• [6] 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.
• [7] 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.
• [8] A novel prolyl endopeptidase inhibitor, JTP-4819, with potential for treating Alzheimer's disease. Behav Brain Res. 1997 Feb;83(1-2):147-51.
• [9] 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.
• [10] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
• [11] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.