TRYPAN BLUE

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Trade Names:
Synonyms:
Status: Approved (2004)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: I2ZWO3LS3M

Structure
InChI Key ZBNARPCCDMHDDV-HVMBLDELSA-N
Smile Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O
InChI
InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)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 C34H24N6Na4O14S4
Molecular Weight 960.82
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 Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 3900 - - -

Related Entries

MCS

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Eye disorders
50.0
Infections and infestations
20.0
Injury, poisoning and procedural complications
20.0
Product issues
10.0

Cross References

Resources Reference
ChEBI 78897
ChEMBL CHEMBL1640
FDA SRS I2ZWO3LS3M
KEGG C19307
SureChEMBL SCHEMBL9724
ChEBI 78900
ChEMBL CHEMBL1089641
DrugBank DB09158
DrugCentral 4608
FDA SRS 768N7QO4KH
KEGG C19307
SureChEMBL SCHEMBL15497820
ZINC ZINC000169289767
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