BRILLIANT BLUE G

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Synonyms
Status
Molecule Category Mixture
UNII M1ZRX790SI
EPA CompTox DTXSID7041706

Structure

InChI Key RWVGQQGBQSJDQV-UHFFFAOYSA-M
Smiles CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+]
InChI
InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H48N3NaO7S2
Molecular Weight 854.04
AlogP 9.31
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 139.08
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 59.0

Pharmacology

Mechanism of Action Action Reference
Membrane staining aid in ophthalmic surgery None FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel P2X receptor
- 109-552 - - 78.89-90.08
Unclassified protein
- - - - 71.8
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 536-552 - - 71.8-90.08
Mus musculus
- 109-431.6 - - -

Cross References

Resources Reference
ChEMBL CHEMBL4173394
DrugBank DB15594
FDA SRS M1ZRX790SI
Guide to Pharmacology 4147
PubChem 61363
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