Structure

InChI Key PGNKBEARDDELNB-UHFFFAOYSA-N
Smiles CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI
InChI=1S/C10H21N3O.C6H8O7/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H29N3O8
Molecular Weight 391.42
AlogP 0.7
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 26.79
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 14.0

Bioactivity

Mechanism of Action Action Reference
Nematode GABA-A receptor positive modulator POSITIVE MODULATOR ISBN PubMed Wikipedia Wikipedia Wikipedia
Assay Description Organism Bioactivity Reference
Antifilarial activity against female adult Brugia malayi assessed as inhibition of MTT reduction at LC100 concentration after 24 hrs Brugia malayi 64.0 %
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 95.54 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 81.28 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 1.81 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 5.382 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.27 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.27 %

Cross References

Resources Reference
ChEBI 4528
ChEMBL CHEMBL937
FDA SRS OS1Z389K8S
PubChem 15432
SureChEMBL SCHEMBL37736