Structure

InChI Key FKMJXALNHKIDOD-LBPRGKRZSA-N
Smile COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1
InChI
InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22N4O4S
Molecular Weight 342.42
AlogP -0.13
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 136.87
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 89000 - - -

Cross References

Resources Reference
ChEBI 62167
ChEMBL CHEMBL44752
FDA SRS 1H7BKF44U1
SureChEMBL SCHEMBL324561
ZINC ZINC000001639578