Molecular Details

DICL_CP_0455465 - disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0455465

PubChem CID

19700

Molecular Formula

C₃₇H₃₄N₂Na₂O₉S₃

Molecular Weight

792.865 g/mol

Synonyms/Alias

[Brilliant Blue FCF; 3844-45-9; Acid Blue 9; Erioglaucine disodium salt; Brilliant Blue; Erioglaucine; FD&C Blue No. 1; Alphazurine FG; Blue 1206; Food Blue No. 1; FD & C Blue no. 1; Dolkwal B...[Brilliant Blue FCF; 3844-45-9; Acid Blue 9; Erioglaucine disodium salt; Brilliant Blue; Erioglaucine; FD&C Blue No. 1; Alphazurine FG; Blue 1206; Food Blue No. 1; FD & C Blue no. 1; Dolkwal Brilliant Blue; Acid Sky Blue A; Hexacol Brilliant Blue A; Brilliant Blue FCF supra; FD and C Blue No. 1; C.I. Food Blue 2; Food Blue 1; C.I. ACID BLUE 9; DISODIUM SALT; Usacert Blue No. 1; CHEBI:82411; 1206 Blue; Canacert Brilliant Blue FCF; MFCD00012141; PPQ093M8HR; FD&C Blue 1; Benzenemethanaminium; N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(2-sulfophenyl)methylene)-2;5-cyclohexadien-1-ylidene)-3-sulfo-; hydroxide; inner salt; disodium salt; CHEMBL3184128; DTXSID2020189; FD&C blue No.1; Acid Blue 9;FD&C Blue No. 1;E133; Fenazo Blue XI; Merantine Blue EG; Benzenemethanaminium; N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2;5-cyclohexadien-1-ylidene]-3-sulfo-; inner salt; disodium salt; Cosmetic Blue Lake; blue no. 1; Japan Blue No. 1; Intracid Pure Blue L; FDC Blue No. 1; Erioglaucin A; Food Blue Dye No. 1; Modr Kysela 9 [Czech]; Aizen Food Blue No. 2; Brilliant Blue FCF (Technical Grade); CCRIS 97; Modr Kysela 9; Blue FCF; Benzenemethanaminium; N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(2-sulfophenyl)methylene)-2;5-cyclohexadien-1-ylidene)-3-sulfo-; inner salt; disodium salt; Benzenemethanaminium; N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(2-sulfophenyl)methylene)-2;5-cyclohexadien-1-ylidene)-3-sulfo-; inner salt; sodium salt (1:2); disodium 2-{(Z)-(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[(4Z)-4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2;5-dien-1-ylidene]methyl}benzenesulfonate; disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2;5-dien-1-ylidene]methyl]benzenesulfonate; Modr Brilantni FCF [Czech]; Sodium 2-((4-(ethyl(3-sulfonatobenzyl)amino)phenyl)(4-(ethyl(3-sulfonatobenzyl)iminio)cyclohexa-2;5-dien-1-ylidene)methyl)benzenesulfonate; Food Blue No.1; Modr Brilantni FCF; Modr Potravinarska 2 [Czech]; Modr Potravinarska 2; Usacert FD and C Blue No. 1; Brilliant blue FCF; disodium salt; Brilliant Blue E 133; D&C Blue No. 1; Benzenemethanaminium;N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2;5-cyclohexadien-1-ylidene]-3-sulfo-; inner salt; disodiumsalt; EINECS 223-339-8; UNII-H3R47K3TBD; UNII-PPQ093M8HR; HSDB 7972; Erioglaucine sodium salt; H3R47K3TBD; DTXCID40189; SCHEMBL124486; Erioglaucine (C.I. 42090); SGHZXLIDFTYFHQ-UHFFFAOYSA-L; AMY22374; Tox21_300516; BDBM50574568; AKOS037643360; NCGC00254363-01; Ammonium; ethyl(4-(p-(ethyl(m-sulfobenzyl)amino)-alpha-(o-sulfophenyl)benzylidene)-2;5-cyclohexadien-1-ylidene)(m-sulfobenzyl)-; hydroxide; inner salt; disodium salt; AS-15303; Dihydrogen (ethyl)(4-(4-(ethyl(3-sulphonatobenzyl)amino)-2-sulphonatobenzhydrylidene)cyclohexa-2;5-dien-1-ylidene)(3-sulphonatobenzyl)ammonium; disodium salt; N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2;5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium Inner Salt Sodium Salt; CAS-3844-45-9; B0790; F0147; C19352; D88693; Q420093; DISODIUM N-ETHYL-N-4-((4-(ETHYL((3-SULFOPHENYL)METHYL)AMINO)PHENYL)(2-SULFOPHENYL)METHYLENE)-2;5-CYCLOHEXADIEN-1-YLIDENE)-3-SULFOBENZENEMETHANAMINIUM; DISODIUM SALT OF ETHYL(4-(P-(ETHYL(M-SULFOBENZYL)AMINO)-(ALPHA)-(O-SULFOPHENYL) BENZYLIDENE)-2;5-CYCLOHEXADIEN-1-YLIDENE)(M-SULFOBENZYL) AMMONIUM HYDROXIDE INNER SALT; N-Ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(2-sulfophenyl)methylene)-2;5-cyclohexadien-1-ylidene)-3-sulfobenzeneme- thanaminium hydroxide; inner salt; disodium salt; N-ethyl-N-4-4-ethyl(3-sulfophenyl)methylaminophenyl(2-sulfophenyl)methylene-2;5-cyclohexadien-1-ylidene-3-sulfo-Benzenemethanaminium inner salt; disodium salt; sodium 2-((E)-(4-(ethyl(3-sulfonatobenzyl)amino)phenyl)((E)-4-(ethyl(3-sulfonatobenzyl)iminio)cyclohexa-2;5-dienylidene)methyl)benzenesulfonate]

InChI Key

SGHZXLIDFTYFHQ-UHFFFAOYSA-L

InChI

InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-...

IUPAC Name

disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate

CAS Number

3844-45-9

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

87 89 0 0 0 0 0 0 0 0999 V2000
-6.2096 -2.4773 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1597 -1.0428 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0192 -0.314...

Download SDF File (7382 bytes)

Experimental Data

Activity Data

Target Ion Channel

Pannexin-1

Uniprot Accession Number

Q9JIP4

Function

Inhibitor

Species

Mus musculus (Mouse)

IC₅₀

IC₅₀: 270 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.5

Holding Potential

Not mention mV

Temperature

Not mention

Test Method

Patch-clamping

Test Species

Not specified

Binding Information

Binding Site

Extracellular domain

Binding Site Residue

W74A, S237A, S240A, I247A, L266A

Disease Information

Related Disease

Not specified

References

DOI

10.1085/jgp.201310966

URL

N/A (Not available)

PMID

23589583

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

-0.9651

Complexity

190.196

TPSA (Å²)

177.85

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search