EVANS BLUE

Search structure
Trade Names:
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 45PG892GO1

Structure
InChI Key COXVTLYNGOIATD-HVMBLDELSA-N
Smile 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 Oxidoreductase
- 1700-22000 - - -
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 1200 - - -
Enzyme Phosphodiesterase
- - - -
Enzyme Transferase
- 200 - - 95.81
Enzyme
- 1700-22000 - 824 13.26-95.97
Other cytosolic protein
- 170 - - -
Secreted protein
- - 2500 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC17 phosphate and organic anion transporter family
- - - 40 -
Unclassified protein
- 39-87 - - 94-96

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1200712
DrugBank DB09361
EPA CompTox DTXSID9022815
FDA SRS 45PG892GO1
KEGG C19422
PDB IZ8
SureChEMBL SCHEMBL103701
ChEMBL CHEMBL1015
DrugBank DB09361
DrugCentral 3217
EPA CompTox DTXSID1048253
FDA SRS 45PG892GO1
KEGG C19422
PDB IZ8
SureChEMBL SCHEMBL103701
ZINC ZINC000098052857
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