S 17092   Click here for help

GtoPdb Ligand ID: 6565

Synonyms: S-17092 | S17092
Compound class: Synthetic organic
Comment: Prolyl peptidase inhibitor
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 65.92
Molecular weight 384.19
XLogP 3.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1CC1c1ccccc1)N1C2CCCCC2CC1C(=O)N1CSCC1
Isomeric SMILES O=C([C@@H]1C[C@H]1c1ccccc1)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)N1CSCC1
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
InChI Key NXSXRIHXEQSYEZ-KNJMJIDISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(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
Synonyms Click here for help
S-17092 | S17092
Database Links Click here for help
CAS Registry No. 176797-26-5
ChEMBL Ligand CHEMBL1086968
GtoPdb PubChem SID 178103179
PubChem CID 9929984
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