Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0U4QR)
DIG Name
FD&C yellow no. 5 free acid
Synonyms    Click to Show/Hide the Synonyms of This DIG
FD&C Yellow No. 5 free acid; 5-Hydroxy-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylic acid; FD&C Yellow 5 parent; SCHEMBL112423; SCHEMBL5352325; SCHEMBL5352332; CHEMBL2365709; DTXSID8047212; SCHEMBL12231016; C.I. Pigment Yellow 100, 9CI; ZINC12358831; ZINC17991274; ZINC100048501; ZINC100196963; NCGC00249065-01; Q27265507; 5-hydroxy-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]pyrazole-3-carboxylic acid; 5-Hydroxy-1-(p-sulfophenyl)-4-(p-sulfophenylazo)-1H-pyrazole-3-carboxylic acid; OC(=O)C1=NN(C=2C=CC(=CC=2)S(O)(=O)=O)C(O)=C1N=NC1=CC=C(S(O)(=O)=O)C=C1
DIG Function
Colorant
PubChem CID
16014
Formula
C16H12N4O9S2
Canonical SMILES
C1=CC(=CC=C1N=NC2=C(NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)O
InChI
1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29)
InChIKey
SXSWSYRFTJDJTA-UHFFFAOYSA-N
   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=16014"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 468.4 Topological Polar Surface Area 220
XlogP 0.7 Complexity 995
Heavy Atom Count 31 Rotatable Bond Count 6
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 12
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 02 Benign/in-situ/malignant neoplasm Click to Show/Hide
Niraparib
 API Info
Ovarian cancer [ICD-11: 2C73]
 [1]
       ICD Disease Classification 08 Nervous system disease Click to Show/Hide
Acetaminophen
 API Info
Anaesthesia [ICD-11: 8E22]
 [2]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Hydrolase (HDase)
            DBT Name: Caspase-3 (CASP3) 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 = 100000 nM (estimated based on the structural similarity with CHEMBL3145148 ) [3]
                    Structural Similarity Tanimoto coefficient = 0.797101449
                    Tested Species Homo sapiens (Human)
                    UniProt ID CASP3_HUMAN
References
1 FDA label for approved niraparib from the official website of the U.S. Food and Drug Administration.
2 FDA label for approved acetaminophen from the official website of the U.S. Food and Drug Administration.
3 PubChem BioAssay data set.

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