EVANS BLUE

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Trade Names
Synonyms
Status
Molecule Category Mixture
UNII D56DN867MV
EPA CompTox DTXSID1048253

Structure

InChI Key COXVTLYNGOIATD-HVMBLDELSA-N
Smiles Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChI
InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H28N6O14S4
Molecular Weight 872.89
AlogP 6.67
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 9.0
Polar Surface Area 359.42
Molecular species ACID
Aromatic Rings 6.0
Heavy Atoms 58.0
Assay Description Organism Bioactivity Reference
Evaluated for competitive inhibition against Vesicular glutamate transporter (VGLUT), and Ki value was reported. None 40.0 nM
Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 10 uM relative to control Homo sapiens 64.0 %
Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis Homo sapiens 922.0 nM
Competitive inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis by Michaelis-Menten method Homo sapiens 824.0 nM
Inhibition of human recombinant C-terminal FLAG-tagged NPP6 expressed in baculovirus-infected Sf9 cells assessed as pNPPC hydrolysis at 10 uM relative to control Homo sapiens -2.0 %
Inhibition of human recombinant C-terminal FLAG-tagged NPP7 expressed in baculovirus-infected Sf9 cells assessed as pNPPC hydrolysis at 10 uM relative to control Homo sapiens -2.0 %
Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 0.003 uM Homo sapiens 95.84 %
Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 0.01 uM Homo sapiens 95.97 %
Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 0.03 uM Homo sapiens 89.58 %
Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 0.1 uM Homo sapiens 82.32 %
Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 0.3 uM Homo sapiens 60.9 %
Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 1 uM Homo sapiens 47.91 %
Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 3 uM Homo sapiens 35.75 %
Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 10 uM Homo sapiens 26.2 %
Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis at 30 uM Homo sapiens 13.26 %
Inhibition of rat brain VGLUT assessed as inhibition of [3H]glutamate uptake into vesicles after 10 mins by scintillation spectrophotometry Rattus norvegicus 87.0 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 -32.19 %
Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis Homo sapiens 170.0 nM
Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis Escherichia coli 87.0 nM
Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis Escherichia coli 39.0 nM
Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis relative to untreated control Escherichia coli 94.0 %
Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis relative to untreated control Escherichia coli 96.0 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 99.89 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 95.81 %
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 0.09 % 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 -0.06 % 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 0.09 % 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 -0.06 %
Inhibition of ecto-ATPase in Wistar rat cardiac synaptosomes assessed as reduction in ATP hydrolysis at 100 uM preincubated for 10 min followed by ATP addition and measured after 6 mins relative to control Rattus norvegicus 97.2 %
Inhibition of porcine heart malate dehydrogenase preincubated for 5 min followed by nicotinamide adenine dinucleotide addition and monitered for 90 sec by spectrophotometric method Sus scrofa 10.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL1015
DrugCentral 3217
FDA SRS D56DN867MV
KEGG C19422
SureChEMBL SCHEMBL14533441
ZINC ZINC000098052857
ChEMBL CHEMBL1200712
FDA SRS 45PG892GO1
KEGG C19422
SureChEMBL SCHEMBL103701
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