Structure

InChI Key ANEBWFXPVPTEET-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChI
InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H38N4O6
Molecular Weight 610.71
AlogP 4.95
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 114.25
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 45.0

Bioactivity

Mechanism of Action Action Reference
Voltage-gated L-type calcium channel blocker BLOCKER Other Other PubMed
Protein: Voltage-gated L-type calcium channel

Description: Voltage-dependent L-type calcium channel subunit alpha-1F

Organism : Homo sapiens

O60840 ENSG00000102001
Protein: Voltage-gated L-type calcium channel

Description: Voltage-dependent L-type calcium channel subunit alpha-1D

Organism : Homo sapiens

Q01668 ENSG00000157388
Protein: Voltage-gated L-type calcium channel

Description: Voltage-dependent L-type calcium channel subunit alpha-1S

Organism : Homo sapiens

Q13698 ENSG00000081248
Protein: Voltage-gated L-type calcium channel

Description: Voltage-dependent L-type calcium channel subunit alpha-1C

Organism : Homo sapiens

Q13936 ENSG00000151067
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- 6000 - - -
Assay Description Organism Bioactivity Reference
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 5.3 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 6.71 %
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 0.85 % 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 0.85 %

Related Entries

Cross References

Resources Reference
ChEBI 135849
ChEMBL CHEMBL1085699
DrugBank DB09238
DrugCentral 1631
FDA SRS 6O4754US88
SureChEMBL SCHEMBL49368