FILANESIB

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Synonyms
Status
Molecule Category UNKNOWN
UNII 8A49OSO368
EPA CompTox DTXSID50237086

Structure

InChI Key LLXISKGBWFTGEI-FQEVSTJZSA-N
Smiles CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCN)c1ccccc1
InChI
InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22F2N4O2S
Molecular Weight 420.49
AlogP 3.88
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 71.16
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 29.0

Bioactivity

Mechanism of Action Action Reference
Kinesin-like protein 1 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other cytosolic protein
- 6-18 - - -
Assay Description Organism Bioactivity Reference
Inhibition of Eg5 (unknown origin) Homo sapiens 6.0 nM
Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay Homo sapiens 18.0 nM
Growth inhibition of human HCT116 cells after 72 hrs by MTS assay Homo sapiens 0.7 nM
Inhibition EG5 (unknown origin) Homo sapiens 6.0 nM
Inhibition of microtubule-stimulated Eg5 ATPase activity in human HL-60 cells after 48 hrs by Western blot analysis Homo sapiens 6.0 nM
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 7.16 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 2.46 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 20.61 %
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 0.23 % 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 0.3 % 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 0.23 % 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 0.3 %

Cross References

Resources Reference
ChEMBL CHEMBL2347655
DrugBank DB06040
FDA SRS 8A49OSO368
PDB GCE
PubChem 44224257
SureChEMBL SCHEMBL368043
ZINC ZINC000043204022
CONTENTS