Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E07WTO)
DIG Name
Light green CF yellowish
Synonyms    Click to Show/Hide the Synonyms of This DIG
Light green CF yellowish; UNII-K414AX1M5S; K414AX1M5S; 6546-18-5; D&C Green No. 4 (delisted); C.I. Acid Green 5, calcium salt (1:1); DTXSID10215784; Benzenemethanaminium, N-ethyl-N-(4-((4-(ethyl((3- sulfophenyl)methyl)amino)phenyl)(4-sulfophenyl)methylene)-2,5- cyclohexadien-1-ylidene)-3-sulfo-, inner salt, calcium salt (1:1); Q27281932
DIG Function
Colorant
PubChem CID
71586897
Formula
C37H34CaN2O9S3
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=C(C=C5)S(=O)(=O)[O-].[Ca+2]
InChI
1S/C37H36N2O9S3.Ca/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);/q;+2/p-2
InChIKey
BKRDOBVSJZKMFN-UHFFFAOYSA-L
   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=71586897"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 787 Topological Polar Surface Area 203
XlogP N.A. Complexity 1500
Heavy Atom Count 52 Rotatable Bond Count 9
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 10
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: Cannabinoid CB2 receptor (CNR2) 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 = 4.3 nM (estimated based on the structural similarity with CHEMBL2326300 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.837037037
                    Tested Species Homo sapiens (Human)
                    UniProt ID CNR2_HUMAN
      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 = 86.2 % (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 = 0.8 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_HUMAN
References
1 Novel triaryl sulfonamide derivatives as selective cannabinoid receptor 2 inverse agonists and osteoclast inhibitors: discovery, optimization, and biological evaluation. J Med Chem. 2013 Mar 14; 56(5):2045-58.
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.

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