Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0LT6O)
DIG Name
Food blue 1 aluminum lake
Synonyms    Click to Show/Hide the Synonyms of This DIG
C.I. Acid Blue 9, aluminum salt (3:2); Food blue no 1 aluminum lake; UNII-J9EQA3S2JM; J9EQA3S2JM; 15792-67-3; 68921-42-6; EINECS 239-897-0; Food blue No.1 aluminum lake; DTXSID601015325; FD&C Blue No. 1--aluminum lake; MFCD00198070; Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)(2-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, inner salt, aluminum salt (3:2); 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, aluminum salt (3:2); Hexahydrogen tris((ethyl)(4-((4-(ethyl(3-sulphonatobenzyl)amino)phenyl)(2-sulphonatophenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(3-sulphonatobenzyl)ammonium), dialuminium salt; Hexahydrogen tris[(ethyl)[4-[[4-[ethyl(3-sulfonatobenzyl)amino]phenyl](2-sulfonatophenyl)methylene]cyclohexa-2,5-dien-
DIG Function
Colorant
PubChem CID
11979396
Formula
C111H102Al2N6O27S9
Canonical SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Al+3].[Al+3]
InChI
1S/3C37H36N2O9S3.2Al/c3*1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h3*5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;;;2*+3/p-6
InChIKey
KQVJZDZLEDQCSD-UHFFFAOYSA-H
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=11979396"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 2294.6 Topological Polar Surface Area 609
XlogP N.A. Complexity 1510
Heavy Atom Count 155 Rotatable Bond Count 27
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 30
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 05 Endocrine/nutritional/metabolic disease Click to Show/Hide
Trientine
 API Info
Hyperphosphatemia [ICD-11: 5C64]
 [1]
       ICD Disease Classification 06 Mental/behavioural/neurodevelopmental disorder Click to Show/Hide
Fluoxetine
 API Info
Major depressive disorder [ICD-11: 6A70]
 [2]
Sertraline
 API Info
Major depressive disorder [ICD-11: 6A70]
 [3]
       ICD Disease Classification 11 Circulatory system disease Click to Show/Hide
Disopyramide
 API Info
Ventricular tachyarrhythmia [ICD-11: BC71]
 [4]
       ICD Disease Classification 15 Musculoskeletal/connective-tissue disease Click to Show/Hide
Tofacitinib
 API Info
Rheumatoid arthritis [ICD-11: FA20]
 [5]
       ICD Disease Classification 16 Genitourinary system disease Click to Show/Hide
Oxybutynin
 API Info
Overactive bladder [ICD-11: GC50]
 [6]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Cell line (CELL)
            DBT Name: Leukemia MT4 cells (MT4) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 1288.25 nM (estimated based on the structural similarity with CHEMBL202316 ) [7]
                    Structural Similarity Tanimoto coefficient = 0.78807947
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_2632
References
1 FDA label for approved trientine from the official website of the U.S. Food and Drug Administration.
2 FDA label for approved fluoxetine from the official website of the U.S. Food and Drug Administration.
3 FDA label for approved sertraline from the official website of the U.S. Food and Drug Administration.
4 FDA label for approved disopyramide from the official website of the U.S. Food and Drug Administration.
5 FDA label for approved tofacitinib from the official website of the U.S. Food and Drug Administration.
6 FDA label for approved oxybutynin from the official website of the U.S. Food and Drug Administration.
7 Synthesis and structure-activity relationship studies of CD4 down-modulating cyclotriazadisulfonamide (CADA) analogues. J Med Chem. 2006 Feb 23; 49(4):1291-312.

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