(2S,3S)-2-AMINO-4-CYCLOPROPYL-3-((3R,5R)-3-(2-FLUORO-4-(METHYLSULFONYL)PHENYL)-1,2,4-OXADIAZOLIDIN-5-YL)-1-((S)-3-FLUOROPYRROLIDIN-1-YL)BUTAN-1-ONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key PTAHVQJZNFGPHN-MQPLHJKPSA-N
Smiles CS(=O)(=O)c1ccc([C@H]2NO[C@@H](N2)[C@@H](CC3CC3)[C@H](N)C(=O)N4CC[C@H](F)C4)c(F)c1
InChI
InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28F2N4O4S
Molecular Weight 458.52
AlogP 0.98
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 122.13
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 19 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 19 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1230015
PubChem 46937042
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