Structure

InChI Key IDDIJAWJANBQLJ-UHFFFAOYSA-N
Smiles CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O
InChI
InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H52N6O11S
Molecular Weight 656.8
AlogP 0.92
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 23.0
Polar Surface Area 205.84
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 39.0

Bioactivity

Mechanism of Action Action Reference
Iron chelating agent CHELATING AGENT DailyMed
Assay Description Organism Bioactivity Reference
Inhibition of beta-lactamase at 100 uM None 5.0 %
Inhibition of chymotrypsin at 250 uM unidentified 5.0 %
Inhibition of malate dehydrogenase (MDH) at 400 uM None 5.0 %
PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays: 2007 (Project Summary), 1979 (Primary HTS)] None 578.0 nM
PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007] None 727.0 nM
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 116.43 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 98.92 %
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 18.41 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 19.24 %
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 0.13 % 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 0.13 %

Cross References

Resources Reference
ChEBI 31460
ChEMBL CHEMBL1234
FDA SRS V9TKO7EO6K
KEGG C06940
PubChem 62881
SureChEMBL SCHEMBL119982
ZINC ZINC03830635