N-((1S,4R)-4-((2S,3S)-3-AMINO-4-((S)-3-FLUOROPYRROLIDIN-1-YL)-4-OXOBUTAN-2-YL)CYCLOHEXYL)-N-METHYLACETAMIDE

/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 BZFQBRSDORUYAB-YDMUCJKGSA-N
Smiles C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@@H]2CC[C@H](CC2)N(C)C(=O)C
InChI
InChI=1S/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/t11-,13-,14-,15-,16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H30FN3O2
Molecular Weight 327.44
AlogP 0.66
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 66.64
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 16 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 16 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1229855
PDB 277
PubChem 49866441
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