Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0QQ5H)
DIG Name
Aceglutamide aluminum
Synonyms    Click to Show/Hide the Synonyms of This DIG
ACEGLUTAMIDE ALUMINUM; UNII-R7QTG0PMPX; R7QTG0PMPX; Glumal; Aceglutamide aluminium; Aluminum aceglutamide; N-Acetyl-L-glutamine aluminum salt; 12607-92-0; Aceglutamide aluminum [USAN:JAN]; Glumal (TN); KW 110; CHEBI:31161; Aceglutamide aluminum (JAN/USAN); Pentakis(N(sup 2)-acetyl-L-glutaminato)tetrahydroxytrialuminum; Pentakis (N(sup 2)-acetyl-L-glutaminato)tetrahydroxytrialuminum; KW-110; D01660; Q27287918; Pentakis(N(2)-acetyl-L-glutaminato)tetrahydroxytrialuminum; Aluminum, pentakis(N(sup 2)-acetyl-L-glutaminato)tetrahydroxytri-; trialuminum;(2S)-2-acetamido-5-amino-5-oxopentanoate;tetrahydroxide
DIG Function
Other agent
PubChem CID
10463869
Formula
C35H59Al3N10O24
Canonical SMILES
CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-].CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-].CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-].CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-].CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[Al+3].[Al+3].[Al+3]
InChI
1S/5C7H12N2O4.3Al.4H2O/c5*1-4(10)9-5(7(12)13)2-3-6(8)11;;;;;;;/h5*5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13);;;;4*1H2/q;;;;;3*+3;;;;/p-9/t5*5-;;;;;;;/m00000......./s1
InChIKey
IVVHAAOJLULJLK-YDXSIYMFSA-E
   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=10463869"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 1084.8 Topological Polar Surface Area 566
XlogP N.A. Complexity 221
Heavy Atom Count 72 Rotatable Bond Count 20
Hydrogen Bond Donor Count 14 Hydrogen Bond Acceptor Count 24
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 15 Musculoskeletal/connective-tissue disease Click to Show/Hide
Diclofenac
 API Info
Knee osteoarthritis [ICD-11: FA01]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Potential-driven transporter (PDT)
            DBT Name: Solute carrier SLC15A1 (PEPT1) 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 EC50 = 100000 nM (estimated based on the structural similarity with CHEMBL438960 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.835616438
                    Tested Species Homo sapiens (Human)
                    UniProt ID S15A1_HUMAN
References
1 FDA label for approved diclofenac from the official website of the U.S. Food and Drug Administration.
2 Human PEPT1 pharmacophore distinguishes between dipeptide transport and binding. J Med Chem. 2006 Jun 15; 49(12):3636-44.

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