(2S,3S)-2-((1R,4S)-4-([1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YL)CYCLOHEXYL)-3-AMINO-4-((S)-3-FLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXOBUTANAMIDE

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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 ZPWDKZWKUOYOHA-UKSSEWCLSA-N
Smiles CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@@H]2CC[C@H](CC2)c3cccc4ncnn34
InChI
InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H31FN6O2
Molecular Weight 430.52
AlogP 1.04
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 96.83
Molecular species NEUTRAL
Aromatic Rings 2.0
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
- 2.3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.3 - - -

Cross References

Resources Reference
ChEMBL CHEMBL400841
PDB 524
CONTENTS