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

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase
- - - - -2--2
Enzyme
- 922 - 824 13.26-95.97
Other cytosolic protein
- 170 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC17 phosphate and organic anion transporter family
- - - 40 -
Unclassified protein
- 39-170 - - 94-96
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- 39-87 - - 94-96
Homo sapiens
- 170-922 - 824 -2-95.97
Rattus norvegicus
- 87 - - 97.2
Sus scrofa
- 10 - - -

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
CONTENTS