Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0D0JM)
DIG Name
D&C brown no. 1
Synonyms    Click to Show/Hide the Synonyms of This DIG
D&C Brown No. 1; Resorcin brown; Acid orange 24; D & C Brown no. 1; 1320-07-6; sodium;4-[(2Z)-2-[(5E)-5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate; EINECS 215-296-9; AO24 dye; CI 20170; SCHEMBL109260; SCHEMBL341988; CHEMBL2105313; Benzenesulfonic acid, 4-(2-(3-(2-(dimethylphenyl)diazenyl)-2,4-dihydroxyphenyl)diazenyl)-, sodium salt (1:1); Benzenesulfonic acid, 4-((3-((dimethylphenyl)azo)-2,4-dihydroxyphenyl)azo)-, monosodium salt; Sodium 4-((3-((dimethylphenyl)azo)-2,4-dihydroxyphenyl)azo)benzenesulphonate; 4-((3-((2,4-Dimethylphenyl)azo)-2,4-dihydroxyphenyl)azo)benzenesu- lfonic acid, monosodium salt
DIG Function
Colorant
PubChem CID
23675104
Formula
C20H17N4NaO5S
Canonical SMILES
CC1=CC(=C(C=C1)N/N=C/2\\C(=O)C=C/C(=N/NC3=CC=C(C=C3)S(=O)(=O)[O-])/C2=O)C.[Na+]
InChI
1S/C20H18N4O5S.Na/c1-12-3-8-16(13(2)11-12)22-24-19-18(25)10-9-17(20(19)26)23-21-14-4-6-15(7-5-14)30(27,28)29;/h3-11,21-22H,1-2H3,(H,27,28,29);/q;+1/p-1/b23-17-,24-19+;
InChIKey
VRDAELYOGRCZQD-NFLRKZIHSA-M
   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=23675104"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 448.4 Topological Polar Surface Area 149
XlogP N.A. Complexity 873
Heavy Atom Count 31 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 9
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 06 Mental/behavioural/neurodevelopmental disorder Click to Show/Hide
Risperidone
 API Info
Schizophrenia [ICD-11: 6A20]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Potential-driven transporter (PDT)
            DBT Name: Solute carrier SLCO2B1 (OATPB) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment (1) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity Inhibition ratio = 86.9 % (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_HUMAN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity Ki = 3.11 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_HUMAN
               Experiment (3) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity Ki = 2.8 uM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_HUMAN
      Other protein families (OPF)
            DBT Name: Bromodomain-containing 4 (BRD4) 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 Ki = 46 uM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID BRD4_HUMAN
      Cell line (CELL)
            DBT Name: Hepatoblastoma HepG2 cells (HepG2) 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 = 28000 nM (estimated based on the structural similarity with CHEMBL3409815 ) [4]
                    Structural Similarity Tanimoto coefficient = 0.793103448
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0027
References
1 FDA label for approved risperidone from the official website of the U.S. Food and Drug Administration.
2 Bacterial metabolism rescues the inhibition of intestinal drug absorption by food and drug additives. Proc Natl Acad Sci U S A. 2020 Jul 7;117(27):16009-16018.
3 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
4 Synthesis, anticancer and radiosensitizing evaluation of some novel sulfonamide derivatives. Eur J Med Chem. 2015 Mar 6; 92:682-92.

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