BRILLIANT BLUE G

Search structure
Synonyms:
Status: Approved (2019)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: M1ZRX790SI

Structure
InChI Key RWVGQQGBQSJDQV-UHFFFAOYSA-M
Smile 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

Action Mechanism of Action Reference
None Membrane staining aid in ophthalmic surgery FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel P2X receptor
- 109-15230 - - 79-90
Unclassified protein
- 5400 - - 72

Indications

Mesh Heading Maximum Phase Reference
Epiretinal Membrane; Retinal Perforations Phase 3 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 6104-58-1
ChEMBL CHEMBL4173394
DrugBank DB15594
EPA CompTox DTXSID7041706
FDA SRS M1ZRX790SI
Guide to Pharmacology 4147
PubChem 61363
CONTENTS