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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 384.5
Logarithm of the Partition Coefficient (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
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD 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 [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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

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.