Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0RF4X)
DIG Name
Caldiamide sodium
Synonyms    Click to Show/Hide the Synonyms of This DIG
Caldiamide sodium; Caldiamide sodium anhydrous; Dv-7572; 131410-50-9; UNII-9G03615Q60; 9G03615Q60; CCRIS 6697; CHEMBL2106197; DTXSID50157033; calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate; Q27272509
DIG Function
Emulsion stabilizing agent
PubChem CID
164319
Formula
C16H26CaN5NaO8
Canonical SMILES
CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Ca+2]
InChI
1S/C16H29N5O8.Ca.Na/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;/q;+2;+1/p-3
InChIKey
YOVKQJBQALQTMU-UHFFFAOYSA-K
   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=164319"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 479.5 Topological Polar Surface Area 188
XlogP N.A. Complexity 527
Heavy Atom Count 31 Rotatable Bond Count 13
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 11
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 = 480000 nM (estimated based on the structural similarity with CHEMBL292467 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.754716981
                    Tested Species Homo sapiens (Human)
                    UniProt ID S15A1_HUMAN
References
1 Human PEPT1 pharmacophore distinguishes between dipeptide transport and binding. J Med Chem. 2006 Jun 15; 49(12):3636-44.

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