(2S,3S)-3-(3-(2-CHLORO-4-(METHYLSULFONYL)PHENYL)-1,2,4-OXADIAZOL-5-YL)-1-CYCLOPENTYLIDENE-4-CYCLOPROPYL-1-FLUOROBUTAN-2-AMINE

/static/temp/default.svg Search structure
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 XCCSSVMRGIQMGF-LPHOPBHVSA-N
Smiles CS(=O)(=O)c1ccc(c(Cl)c1)c2noc(n2)[C@@H](CC3CC3)[C@H](N)C(=C4CCCC4)F
InChI
InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25ClFN3O3S
Molecular Weight 453.96
AlogP 4.16
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 107.45
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 12 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 12 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1185242
PDB 317
PubChem 24768547
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